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

• ChemBase编号: 398339
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(methylsulfanyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[4-(methylthio)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.88461
• LogD (pH = 7.4): 1.8846107
• Log P: 1.8846108
• 摩尔折射率: 135.6004 cm^3
• 极化性: 46.81978 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7