N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide

• ChemBase编号: 486301
• 分子式: C15H17ClN6OS
• 平均质量: 364.85308
• 单一同位素质量: 364.08730787
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C15H17ClN6OS/c1-3-12-19-15(21-20-12)24-8-14(23)22(2)7-13-17-10-5-4-9(16)6-11(10)18-13/h4-6H,3,7-8H2,1-2H3,(H,17,18)(H,19,20,21)
• InChIKey: YNOMQYDLHAJKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.246166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7050376
• LogD (pH = 7.4): 2.7288356
• Log P: 2.7860944
• 摩尔折射率: 95.9057 cm^3
• 极化性: 37.30154 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6