ethyl 5-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 832515
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CC=CCC1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCC=CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H29N3O4/c1-3-31-24(29)22-20-16-26(23(28)18-7-5-4-6-8-18)14-13-21(20)27(25-22)15-17-9-11-19(30-2)12-10-17/h4-5,9-12,18H,3,6-8,13-16H2,1-2H3
• InChIKey: QADWUCXDMDUKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-cyclohexen-1-ylcarbonyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1651022
• LogD (pH = 7.4): 3.1651027
• Log P: 3.1651027
• 摩尔折射率: 130.8693 cm^3
• 极化性: 45.213802 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.17
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4