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

• ChemBase编号: 418910
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H34N4O3/c1-34-23-12-10-20(11-13-23)18-32-26-14-15-31(17-21-6-5-9-24(16-21)35-2)19-25(26)27(30-32)28(33)29-22-7-3-4-8-22/h5-6,9-13,16,22H,3-4,7-8,14-15,17-19H2,1-2H3,(H,29,33)
• InChIKey: RDWWUFMQGVMBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(3-methoxybenzyl)-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): 2.5792327
• LogD (pH = 7.4): 3.8952792
• Log P: 4.022163
• 摩尔折射率: 148.9695 cm^3
• 极化性: 52.51732 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 4.28
• LOG S: -5.94
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6