2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)acetamide

• ChemBase编号: 394531
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-5-10-17-21-23(19(25)22(17)4-2)13-18(24)20-16-11-14-8-6-7-9-15(14)12-16/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,24)
• InChIKey: BSVPREHCSUKEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.23807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8414814
• LogD (pH = 7.4): 2.8414814
• Log P: 2.8414814
• 摩尔折射率: 96.6874 cm^3
• 极化性: 37.0923 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7