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

• ChemBase编号: 332078
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32N4O3/c1-34-23-12-8-20(9-13-23)17-31-25-14-15-30(16-19-6-10-22(32)11-7-19)18-24(25)26(29-31)27(33)28-21-4-2-3-5-21/h6-13,21,32H,2-5,14-18H2,1H3,(H,28,33)
• InChIKey: NXJVDZUASUPVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4265125
• LogD (pH = 7.4): 3.7439916
• Log P: 3.876269
• 摩尔折射率: 144.4872 cm^3
• 极化性: 50.60402 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 3.69
• LOG S: -5.81
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6