2-[2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamido]-N-methyl-2-phenylacetamide

• ChemBase编号: 535557
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC(C(=O)NC)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC(c1ccccc1)C(=O)NC
• InChI: InChI=1S/C19H27N5O3/c1-4-6-12-15-22-24(19(27)23(15)5-2)13-16(25)21-17(18(26)20-3)14-10-8-7-9-11-14/h7-11,17H,4-6,12-13H2,1-3H3,(H,20,26)(H,21,25)
• InChIKey: WYYAJHMORVZWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamido]-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-[2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)acetamido]-N-methyl-2-phenylacetamide
• 别名: 2-{[(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]amino}-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.218562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5598377
• LogD (pH = 7.4): 1.559832
• Log P: 1.5598378
• 摩尔折射率: 101.5014 cm^3
• 极化性: 39.05566 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 9