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

• ChemBase编号: 421236
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cnc(N(C)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-11-8-12(2)21(19-11)13(3)9-18-16(22)14-6-7-15(17-10-14)20(4)5/h6-8,10,13H,9H2,1-5H3,(H,18,22)
• InChIKey: LVIDFCIJBXTYOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4036874
• LogD (pH = 7.4): 1.5079694
• Log P: 1.5094786
• 摩尔折射率: 99.7707 cm^3
• 极化性: 32.54061 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5