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

• ChemBase ID: 398339
• Molecular Formular: C23H28N4O4S
• Molecular Mass: 456.55782
• Monoisotopic Mass: 456.1831264
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(SC)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)SC)CC1CC1
• InChI: InChI=1S/C23H28N4O4S/c1-31-20(28)9-11-24-22(29)21-18-14-26(23(30)16-5-7-17(32-2)8-6-16)12-10-19(18)27(25-21)13-15-3-4-15/h5-8,15H,3-4,9-14H2,1-2H3,(H,24,29)
• InChIKey: POQUTXUPRJEAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-({1-(cyclopropylmethyl)-5-[4-(methylthio)benzoyl]-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): 1.88461
• LogD (pH = 7.4): 1.8846107
• Log P: 1.8846108
• Molar Refractivity: 135.6004 cm^3
• Polarizability: 46.81978 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -6.3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7