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

• ChemBase编号: 630408
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-3-5-9-17-22-24(19(26)23(17)4-2)13-18(25)21-12-14-7-6-8-16-15(14)10-11-20-16/h6-8,10-11,20H,3-5,9,12-13H2,1-2H3,(H,21,25)
• InChIKey: DXALPZXQVHMJEK-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-(1H-indol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(1H-indol-4-ylmethyl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1H-indol-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.232464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5519266
• LogD (pH = 7.4): 2.5519266
• Log P: 2.5519266
• 摩尔折射率: 100.0391 cm^3
• 极化性: 39.332474 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 8