2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 468832
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H20N6OS/c1-11-4-5-13-14(7-11)21-17(20-13)25-9-15(24)23-6-2-3-12(8-23)16-18-10-19-22-16/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,20,21)(H,18,19,22)
• InChIKey: UTGLVJTXKIQJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 5-methyl-2-({2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.798033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3103976
• LogD (pH = 7.4): 1.3597156
• Log P: 1.3622042
• 摩尔折射率: 99.3436 cm^3
• 极化性: 38.37263 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4