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

• ChemBase编号: 372238
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCCC2)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)N1CCCCC1)CC1CC1
• InChI: InChI=1S/C27H35N5O4/c1-36-24(33)11-13-28-26(34)25-22-18-31(16-12-23(22)32(29-25)17-19-5-6-19)27(35)20-7-9-21(10-8-20)30-14-3-2-4-15-30/h7-10,19H,2-6,11-18H2,1H3,(H,28,34)
• InChIKey: YQYORRDXFWSZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(piperidin-1-yl)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-(piperidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[4-(1-piperidinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2001421
• LogD (pH = 7.4): 2.2146158
• Log P: 2.2148037
• 摩尔折射率: 149.4121 cm^3
• 极化性: 51.543144 Å^3
• 极化表面积: 96.77 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: 3.23
• LOG S: -7.24
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8