4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 724828
• 分子式: C9H12N6OS
• 平均质量: 252.29618
• 单一同位素质量: 252.07933003
• SMILES: c1(nc(c[nH]1)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H12N6OS/c1-6-4-11-7(14-6)8(16)10-2-3-17-9-12-5-13-15-9/h4-5H,2-3H2,1H3,(H,10,16)(H,11,14)(H,12,13,15)
• InChIKey: JQLXKJHJOVJCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4074783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09695074
• LogD (pH = 7.4): -0.3768833
• Log P: -0.089825846
• 摩尔折射率: 66.4425 cm^3
• 极化性: 24.120165 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: 0.21
• LOG S: -2.53
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5