ethyl 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 607735
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(OC)cccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccccc1OC)CC1CC1
• InChI: InChI=1S/C23H29N3O4/c1-3-30-23(28)22-18-15-25(13-12-19(18)26(24-22)14-16-8-9-16)21(27)11-10-17-6-4-5-7-20(17)29-2/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: JCJLAQRZHGEIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-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): 2.7485347
• LogD (pH = 7.4): 2.748535
• Log P: 2.748535
• 摩尔折射率: 125.2028 cm^3
• 极化性: 43.621967 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -5.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6