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

• ChemBase编号: 734433
• 分子式: C16H17ClN6OS
• 平均质量: 376.86378
• 单一同位素质量: 376.08730787
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCSc1nccn1C
• InChI: InChI=1S/C16H17ClN6OS/c1-22-8-6-19-16(22)25-9-7-18-15(24)14-11-23(21-20-14)10-12-4-2-3-5-13(12)17/h2-6,8,11H,7,9-10H2,1H3,(H,18,24)
• InChIKey: KOZLPDZPBRNNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.49
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.1

JChem

• 摩尔折射率: 110.7148 cm^3
• 极化性: 37.305534 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.711973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5909827
• LogD (pH = 7.4): 2.765718
• Log P: 2.768623