2-{1-cyclohexyl-5-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 452693
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1c(=O)[nH]c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C19H24N6O2/c20-16(26)12-17-22-18(25(23-17)13-6-2-1-3-7-13)10-11-24-15-9-5-4-8-14(15)21-19(24)27/h4-5,8-9,13H,1-3,6-7,10-12H2,(H2,20,26)(H,21,27)
• InChIKey: SRWFLAYCNDLBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[2-(2-oxo-3H-1,3-benzodiazol-1-yl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.912548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.58117
• LogD (pH = 7.4): 2.5811927
• Log P: 2.5811942
• 摩尔折射率: 113.6321 cm^3
• 极化性: 38.126602 Å^3
• 极化表面积: 106.14 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: 1.34
• LOG S: -3.03
• 极化表面积: 111.59 Å^2
• 可自由旋转的化学键: 6