methyl 4-{[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

• ChemBase编号: 848556
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(=O)OC)C(=O)NC1CC1
• InChI: InChI=1S/C27H30N4O4/c1-34-22-5-3-4-19(14-22)16-31-24-12-13-30(15-18-6-8-20(9-7-18)27(33)35-2)17-23(24)25(29-31)26(32)28-21-10-11-21/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,28,32)
• InChIKey: QSUSRFKJHJECHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• 别名: methyl 4-{[3-[(cyclopropylamino)carbonyl]-1-(3-methoxybenzyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9622998
• LogD (pH = 7.4): 3.1940167
• Log P: 3.294174
• 摩尔折射率: 145.3296 cm^3
• 极化性: 50.744144 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: 3.21
• LOG S: -5.93
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7