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

• ChemBase编号: 717228
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27N5O2S/c1-13(26)21-18-8-7-15(28-18)11-25-10-9-17-16(12-25)19(23-24(17)2)20(27)22-14-5-3-4-6-14/h7-8,14H,3-6,9-12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: MNQFNPPFLQHNII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73469615
• LogD (pH = 7.4): 1.8556616
• Log P: 1.9296201
• 摩尔折射率: 122.3433 cm^3
• 极化性: 41.474663 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5