N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 565462
• 分子式: C8H10N6OS
• 平均质量: 238.2696
• 单一同位素质量: 238.06367997
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C8H10N6OS/c15-8(7-9-1-2-10-7)11-3-4-16-6-5-12-14-13-6/h1-2,5H,3-4H2,(H,9,10)(H,11,15)(H,12,13,14)
• InChIKey: GLBHVCBJYAFWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1H-imidazole-2-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5617466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5165818
• LogD (pH = 7.4): -0.731521
• Log P: -0.5105112
• 摩尔折射率: 60.8139 cm^3
• 极化性: 22.36202 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.13
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5