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

• ChemBase编号: 412785
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1cn(nc1C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H34N6O2/c1-18-20(15-30(2)28-18)16-31-13-12-24-23(17-31)25(26(33)27-21-6-4-5-7-21)29-32(24)14-19-8-10-22(34-3)11-9-19/h8-11,15,21H,4-7,12-14,16-17H2,1-3H3,(H,27,33)
• InChIKey: NYVASXMJFZYEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.4732385
• LogD (pH = 7.4): 2.6524487
• Log P: 2.7390645
• 摩尔折射率: 156.0012 cm^3
• 极化性: 50.33403 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.13
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6