N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 771409
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1cnc(n2cnnc2)cc1)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccc(nc1)n1cnnc1)C)C
• InChI: InChI=1S/C15H16N6OS/c1-10-7-23-14(19-10)11(2)20(3)15(22)12-4-5-13(16-6-12)21-8-17-18-9-21/h4-9,11H,1-3H3
• InChIKey: BBXKCFXYRLCEDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.606769
• LogD (pH = 7.4): 0.6072962
• Log P: 0.60730296
• 摩尔折射率: 99.4844 cm^3
• 极化性: 32.516167 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.08
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4