N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 380469
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccc2c(c1)CCO2)C(=O)NC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-35-24-9-6-20(7-10-24)18-33-26-12-14-32(17-21-8-11-27-22(16-21)13-15-36-27)19-25(26)28(31-33)29(34)30-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-19H2,1H3,(H,30,34)
• InChIKey: FIHVUWFIGMLGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 14.213357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5654275
• LogD (pH = 7.4): 3.9202611
• Log P: 4.062052
• 摩尔折射率: 152.2791 cm^3
• 极化性: 53.551476 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 4.41
• LOG S: -6.49
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6