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

• ChemBase编号: 701734
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: c1([nH]nnc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C10H14N6OS/c1-7-9(13-6-12-7)5-18-3-2-11-10(17)8-4-14-16-15-8/h4,6H,2-3,5H2,1H3,(H,11,17)(H,12,13)(H,14,15,16)
• InChIKey: GIOZBRJTGMSXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.005578
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7811718
• LogD (pH = 7.4): -2.077939
• Log P: -1.6663449
• 摩尔折射率: 71.3205 cm^3
• 极化性: 25.941683 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.1
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6