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

• ChemBase编号: 347439
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1sccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)CCCc1cccs1
• InChI: InChI=1S/C21H28N4O2S/c1-24-18-11-12-25(19(26)10-4-8-16-9-5-13-28-16)14-17(18)20(23-24)21(27)22-15-6-2-3-7-15/h5,9,13,15H,2-4,6-8,10-12,14H2,1H3,(H,22,27)
• InChIKey: WJNIRWPJOOSACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-[4-(thiophen-2-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-[4-(thiophen-2-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-5-[4-(2-thienyl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7518115
• LogD (pH = 7.4): 2.7518122
• Log P: 2.7518122
• 摩尔折射率: 122.0569 cm^3
• 极化性: 41.858765 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -6.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6