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

• ChemBase ID: 412828
• Molecular Formular: C22H24F2N4O4
• Molecular Mass: 446.4471664
• Monoisotopic Mass: 446.17656171
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(F)ccc1)F)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1F)F)CC1CC1
• InChI: InChI=1S/C22H24F2N4O4/c1-32-18(29)7-9-25-21(30)20-15-12-27(22(31)14-3-2-4-16(23)19(14)24)10-8-17(15)28(26-20)11-13-5-6-13/h2-4,13H,5-12H2,1H3,(H,25,30)
• InChIKey: RVHIBHCPTPAMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5417968
• LogD (pH = 7.4): 1.5417974
• Log P: 1.5417975
• Molar Refractivity: 123.2743 cm^3
• Polarizability: 41.446518 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -6.34
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7