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

• ChemBase编号: 423401
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C30H35N5O2/c1-33-18-22(25-9-5-6-10-27(25)33)19-34-16-15-28-26(20-34)29(30(36)31-23-7-3-4-8-23)32-35(28)17-21-11-13-24(37-2)14-12-21/h5-6,9-14,18,23H,3-4,7-8,15-17,19-20H2,1-2H3,(H,31,36)
• InChIKey: LPHSXLPFBNOZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[(1-methyl-1H-indol-3-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3341236
• LogD (pH = 7.4): 4.035486
• Log P: 4.5022726
• 摩尔折射率: 158.4895 cm^3
• 极化性: 56.97901 Å^3
• 极化表面积: 64.32 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: 4.81
• LOG S: -7.43
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6