2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)acetamide

• ChemBase编号: 550823
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCC1CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)NCC1CC1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-19-11-9-18(10-12-19)26-22(28)25(15-21(27)23-14-17-7-8-17)20(24-26)13-16-5-3-2-4-6-16/h2-6,9-12,17H,7-8,13-15H2,1H3,(H,23,27)
• InChIKey: RLVJBXQIQGYEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)acetamide
• 别名: 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8974147
• LogD (pH = 7.4): 2.8974147
• Log P: 2.8974147
• 摩尔折射率: 108.6672 cm^3
• 极化性: 41.820087 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.01
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8