5-cyclopentanecarbonyl-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 349713
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCCC1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N4O3/c1-3-24-22(28)21-19-15-26(23(29)17-8-4-5-9-17)12-11-20(19)27(25-21)14-16-7-6-10-18(13-16)30-2/h6-7,10,13,17H,3-5,8-9,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: OPMIXMWTIIBWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentanecarbonyl-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclopentanecarbonyl-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(cyclopentylcarbonyl)-N-ethyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3532944
• LogD (pH = 7.4): 2.353295
• Log P: 2.353295
• 摩尔折射率: 127.1015 cm^3
• 极化性: 43.865574 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.94
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4