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

• ChemBase编号: 313731
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C15H16N6OS/c1-20-9-7-17-15(20)23-10-8-16-14(22)13-11-21(19-18-13)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,16,22)
• InChIKey: BHISUTYTXWEDOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.627758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9204233
• LogD (pH = 7.4): 2.0951545
• Log P: 2.0980637
• 摩尔折射率: 90.7557 cm^3
• 极化性: 34.29813 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.61
• LOG S: -2.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6