N-[(5-methylfuran-2-yl)methyl]-2-[1-(3-methylphenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 460444
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(nc1CCC)c1cc(ccc1)C)CC(=O)NCc1oc(cc1)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1ccc(o1)C)c1cccc(c1)C
• InChI: InChI=1S/C20H24N4O3/c1-4-6-18-22-24(16-8-5-7-14(2)11-16)20(26)23(18)13-19(25)21-12-17-10-9-15(3)27-17/h5,7-11H,4,6,12-13H2,1-3H3,(H,21,25)
• InChIKey: UPAZWAMHDZAAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-[1-(3-methylphenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-[1-(3-methylphenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-[1-(3-methylphenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.213249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0829759
• LogD (pH = 7.4): 3.0829754
• Log P: 3.0829759
• 摩尔折射率: 101.9624 cm^3
• 极化性: 38.597755 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.87
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 7