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N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

ChemBase ID: 370243
Molecular Formular: C14H25N3O2
Molecular Mass: 267.3672
Monoisotopic Mass: 267.19467706
SMILES and InChIs

SMILES:
c1(C(=O)N[C@@H]([C@H](CC)C)CO)c(n(nc1)CCC)C
Canonical SMILES:
CCCn1ncc(c1C)C(=O)N[C@@H]([C@H](CC)C)CO
InChI:
InChI=1S/C14H25N3O2/c1-5-7-17-11(4)12(8-15-17)14(19)16-13(9-18)10(3)6-2/h8,10,13,18H,5-7,9H2,1-4H3,(H,16,19)/t10-,13+/m0/s1
InChIKey:
HZMGFUVYNOZEEX-GXFFZTMASA-N

Cite this record

CBID:370243 http://www.chembase.cn/molecule-370243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
IUPAC Traditional name
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide
Synonyms
N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.817387  H Acceptors
H Donor LogD (pH = 5.5) 1.6128063 
LogD (pH = 7.4) 1.6128501  Log P 1.6128508 
Molar Refractivity 87.6665 cm3 Polarizability 28.862991 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.02  LOG S -2.88 
Polar Surface Area 67.15 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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