methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

• ChemBase编号: 614194
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(=O)OC)C(=O)NC1CC1
• InChI: InChI=1S/C28H32N4O4/c1-35-23-11-5-19(6-12-23)13-16-32-25-14-15-31(17-20-3-7-21(8-4-20)28(34)36-2)18-24(25)26(30-32)27(33)29-22-9-10-22/h3-8,11-12,22H,9-10,13-18H2,1-2H3,(H,29,33)
• InChIKey: BRZPZSJDCRNAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(cyclopropylcarbamoyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate
• 别名: methyl 4-({3-[(cyclopropylamino)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.22114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2532496
• LogD (pH = 7.4): 3.4831743
• Log P: 3.5828352
• 摩尔折射率: 150.0846 cm^3
• 极化性: 52.507587 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.45
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8