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

• ChemBase编号: 481781
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1nnsc1)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1csnn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H26N6O2S/c1-12(2)9-25-16-7-8-24(19(27)15-11-28-23-21-15)10-14(16)17(22-25)18(26)20-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,20,26)
• InChIKey: CWHHAVKYCBOYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-(1,2,3-thiadiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-(1,2,3-thiadiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.59
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.36

JChem

• 摩尔折射率: 119.4298 cm^3
• 极化性: 40.007786 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.105563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1885185
• LogD (pH = 7.4): 2.1885192
• Log P: 2.1885192