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

• ChemBase编号: 490233
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H32N4O2/c1-3-27-26(31)25-23-19-29(15-8-12-20-9-5-4-6-10-20)16-14-24(23)30(28-25)18-21-11-7-13-22(17-21)32-2/h4-7,9-11,13,17H,3,8,12,14-16,18-19H2,1-2H3,(H,27,31)
• InChIKey: ISOIFFHYPJLIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4598731
• LogD (pH = 7.4): 3.2226186
• Log P: 3.9151702
• 摩尔折射率: 140.1977 cm^3
• 极化性: 48.8181 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7