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

• ChemBase编号: 580097
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1c(nc[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C10H14N6OS/c1-6-8(13-5-12-6)9(17)11-3-4-18-10-14-7(2)15-16-10/h5H,3-4H2,1-2H3,(H,11,17)(H,12,13)(H,14,15,16)
• InChIKey: CRUWEFAQMLAJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.356753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20924063
• LogD (pH = 7.4): -0.11348103
• Log P: -0.06714283
• 摩尔折射率: 71.4672 cm^3
• 极化性: 25.866844 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: 0.53
• LOG S: -1.59
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5