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

• ChemBase编号: 767492
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(c(nnc1C)SCCNC(=O)c1nnn(c1)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2nnn(c2)c2ccccc2)nnc1C
• InChI: InChI=1S/C16H19N7OS/c1-3-22-12(2)18-20-16(22)25-10-9-17-15(24)14-11-23(21-19-14)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,24)
• InChIKey: HTYLNYIAKIVENO-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}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.627758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.617032
• LogD (pH = 7.4): 1.6174563
• Log P: 1.6174848
• 摩尔折射率: 100.1612 cm^3
• 极化性: 37.039047 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7