methyl 3-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 731536
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H32N4O4/c1-31-19-9-7-17(8-10-19)15-28-21-11-13-27(14-12-22(29)32-2)16-20(21)23(26-28)24(30)25-18-5-3-4-6-18/h7-10,18H,3-6,11-16H2,1-2H3,(H,25,30)
• InChIKey: IITVXBBAERIXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-[3-[(cyclopentylamino)carbonyl]-1-(4-methoxybenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

理论计算性质

JChem

• Acid pKa: 14.213457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7709931
• LogD (pH = 7.4): 2.1597478
• Log P: 2.3162513
• 摩尔折射率: 133.4468 cm^3
• 极化性: 46.72006 Å^3
• 极化表面积: 85.69 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: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.17
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7