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

• ChemBase编号: 456742
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32N4O3/c1-34-23-11-9-19(10-12-23)17-31-25-13-14-30(16-20-5-4-8-22(32)15-20)18-24(25)26(29-31)27(33)28-21-6-2-3-7-21/h4-5,8-12,15,21,32H,2-3,6-7,13-14,16-18H2,1H3,(H,28,33)
• InChIKey: QUKZPZPPZKUJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.417214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6705756
• LogD (pH = 7.4): 3.796172
• Log P: 3.876269
• 摩尔折射率: 144.4872 cm^3
• 极化性: 50.60405 Å^3

Provided by Chembridge

• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.81