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

• ChemBase编号: 684085
• 分子式: C10H15N7OS
• 平均质量: 281.3374
• 单一同位素质量: 281.10587914
• SMILES: n1(c(nnc1C)SCCNC(=O)c1[nH]nnc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnn[nH]2)nnc1C
• InChI: InChI=1S/C10H15N7OS/c1-3-17-7(2)13-15-10(17)19-5-4-11-9(18)8-6-12-16-14-8/h6H,3-5H2,1-2H3,(H,11,18)(H,12,14,16)
• InChIKey: YQQQZPGKOAAAJP-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}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.161708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7137727
• LogD (pH = 7.4): -1.7394847
• Log P: -0.62999886
• 摩尔折射率: 75.7364 cm^3
• 极化性: 26.869081 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.71
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6