N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 470248
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H22N4O/c1-10-7-15(8-11(2)18-10)16(21)17-9-14(5)20-13(4)6-12(3)19-20/h6-8,14H,9H2,1-5H3,(H,17,21)
• InChIKey: ISSFXFINEUODSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.404533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98721856
• LogD (pH = 7.4): 1.0685794
• Log P: 1.0697175
• 摩尔折射率: 94.2116 cm^3
• 极化性: 31.244331 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4