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(2S,4S)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
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ChemBase ID:
323620
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Molecular Formular:
C13H12F2N4O2
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Molecular Mass:
294.2567864
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Monoisotopic Mass:
294.09283208
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SMILES and InChIs
SMILES:
n1n(cc(n1)c1cc(cc(c1)F)F)[C@H]1C[C@H](NC1)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1cc(F)cc(c1)F
InChI:
InChI=1S/C13H12F2N4O2/c14-8-1-7(2-9(15)3-8)12-6-19(18-17-12)10-4-11(13(20)21)16-5-10/h1-3,6,10-11,16H,4-5H2,(H,20,21)/t10-,11-/m0/s1
InChIKey:
RASYTSCXVFGXLB-QWRGUYRKSA-N
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Cite this record
CBID:323620 http://www.chembase.cn/molecule-323620.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4S)-4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
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Synonyms
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(2S,4S)-4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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1.1727408
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.859047
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LogD (pH = 7.4)
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-0.8593805
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Log P
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-0.8590449
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Molar Refractivity
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79.6363 cm3
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Polarizability
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27.18083 Å3
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Polar Surface Area
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80.04 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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0.63
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LOG S
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-3.95
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Polar Surface Area
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80.04 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent