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

• ChemBase编号: 349661
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ccc(C(=O)OC)cc1)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-3-26-19-10-13-24(14-16-6-8-17(9-7-16)22(28)29-2)15-18(19)20(23-26)21(27)25-11-4-5-12-25/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: ZMAXSHOPTYQSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9538738
• LogD (pH = 7.4): 2.1558414
• Log P: 2.248089
• 摩尔折射率: 124.2289 cm^3
• 极化性: 42.32073 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4