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2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

ChemBase ID: 320521
Molecular Formular: C23H25N5O2
Molecular Mass: 403.4769
Monoisotopic Mass: 403.20082507
SMILES and InChIs

SMILES:
c1(nnn(c1)CCNC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
Canonical SMILES:
O=C(C(c1ccccc1)c1ccccc1)NCCn1nnc(c1)C(=O)N1CCCC1
InChI:
InChI=1S/C23H25N5O2/c29-22(21(18-9-3-1-4-10-18)19-11-5-2-6-12-19)24-13-16-28-17-20(25-26-28)23(30)27-14-7-8-15-27/h1-6,9-12,17,21H,7-8,13-16H2,(H,24,29)
InChIKey:
TWVKJXDTCOTUST-UHFFFAOYSA-N

Cite this record

CBID:320521 http://www.chembase.cn/molecule-320521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
IUPAC Traditional name
2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
Synonyms
2,2-diphenyl-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.216152  H Acceptors
H Donor LogD (pH = 5.5) 2.642863 
LogD (pH = 7.4) 2.642863  Log P 2.642863 
Molar Refractivity 126.1442 cm3 Polarizability 43.500015 Å3
Polar Surface Area 80.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.42  LOG S -5.42 
Polar Surface Area 80.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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