N-cyclopentyl-5-[(4-acetamidophenyl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 594510
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)NC(=O)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H35N5O2/c1-17(2)14-30-23-12-13-29(15-19-8-10-21(11-9-19)26-18(3)31)16-22(23)24(28-30)25(32)27-20-6-4-5-7-20/h8-11,17,20H,4-7,12-16H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: BPSNVDBRWLQESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(4-acetamidophenyl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(4-acetamidophenyl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzyl]-N-cyclopentyl-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5809174
• LogD (pH = 7.4): 2.948096
• Log P: 3.095046
• 摩尔折射率: 140.0377 cm^3
• 极化性: 48.294716 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6