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

• ChemBase编号: 578501
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1nc(n2cnnc2)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C16H19N7O/c1-11-7-12(2)23(21-11)13(3)8-17-16(24)14-5-4-6-15(20-14)22-9-18-19-10-22/h4-7,9-10,13H,8H2,1-3H3,(H,17,24)
• InChIKey: FWQXYJQRXJTHNZ-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-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.960698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5871071
• LogD (pH = 7.4): 0.58996135
• Log P: 0.5899979
• 摩尔折射率: 113.1347 cm^3
• 极化性: 33.292133 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.41
• LOG S: -1.92
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5