4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 459902
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(n(nc1C)CCCNc1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)19-16(23)15-10-14(6-8-18-15)17-7-5-9-22-13(4)20-12(3)21-22/h6,8,10-11H,5,7,9H2,1-4H3,(H,17,18)(H,19,23)
• InChIKey: GIRYKIJQTWBADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-{[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.713446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6614892
• LogD (pH = 7.4): 0.7432838
• Log P: 0.7444391
• 摩尔折射率: 102.9624 cm^3
• 极化性: 33.43694 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7