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

• ChemBase编号: 345069
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1(c2ncc(C(=O)NCCn3nc(cc3C)C)cc2)cnnc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C15H17N7O/c1-11-7-12(2)22(20-11)6-5-16-15(23)13-3-4-14(17-8-13)21-9-18-19-10-21/h3-4,7-10H,5-6H2,1-2H3,(H,16,23)
• InChIKey: CXCBVEMQKIFCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.396298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21582474
• LogD (pH = 7.4): -0.21247041
• Log P: -0.21242747
• 摩尔折射率: 109.0879 cm^3
• 极化性: 31.453934 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: 0.29
• LOG S: -3.03
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5