N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 602611
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(c(nc1)C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc(c(c2)C)C)nnc1C
• InChI: InChI=1S/C15H21N5OS/c1-5-20-12(4)18-19-15(20)22-7-6-16-14(21)13-8-10(2)11(3)17-9-13/h8-9H,5-7H2,1-4H3,(H,16,21)
• InChIKey: UCJIRZTZORWMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6-dimethylpyridine-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.22462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87611115
• LogD (pH = 7.4): 0.95273465
• Log P: 0.953811
• 摩尔折射率: 91.2903 cm^3
• 极化性: 33.4609 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6