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methyl 3-{[1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

ChemBase ID: 320362
Molecular Formular: C22H25FN4O4
Molecular Mass: 428.4567032
Monoisotopic Mass: 428.18598352
SMILES and InChIs

SMILES:
c12c(nn(c1CCN(C(=O)c1c(F)cccc1)C2)CC1CC1)C(=O)NCCC(=O)OC
Canonical SMILES:
COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1F)CC1CC1
InChI:
InChI=1S/C22H25FN4O4/c1-31-19(28)8-10-24-21(29)20-16-13-26(22(30)15-4-2-3-5-17(15)23)11-9-18(16)27(25-20)12-14-6-7-14/h2-5,14H,6-13H2,1H3,(H,24,29)
InChIKey:
KBGWQYYQMYQEIZ-UHFFFAOYSA-N

Cite this record

CBID:320362 http://www.chembase.cn/molecule-320362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{[1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
IUPAC Traditional name
methyl 3-{[1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
Synonyms
methyl N-{[1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.990653  H Acceptors
H Donor LogD (pH = 5.5) 1.3990949 
LogD (pH = 7.4) 1.3990954  Log P 1.3990955 
Molar Refractivity 123.0579 cm3 Polarizability 41.676388 Å3
Polar Surface Area 93.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.78  LOG S -6.0 
Polar Surface Area 93.53 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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