N-cyclopropyl-5-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 866136
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)NC1CC1
• InChI: InChI=1S/C26H30N4O3/c1-33-22-10-4-18(5-11-22)12-15-30-24-13-14-29(16-19-2-8-21(31)9-3-19)17-23(24)25(28-30)26(32)27-20-6-7-20/h2-5,8-11,20,31H,6-7,12-17H2,1H3,(H,27,32)
• InChIKey: DPARNJWTHSKJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(4-hydroxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.490554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8455325
• LogD (pH = 7.4): 3.1486592
• Log P: 3.2757928
• 摩尔折射率: 140.0402 cm^3
• 极化性: 48.6873 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.56
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7