N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 579999
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(c1n(ccn1)C)C1CC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(c1nccn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-3-25-18(15-7-5-4-6-8-15)23-26(20(25)28)13-16(27)22-17(14-9-10-14)19-21-11-12-24(19)2/h4-8,11-12,14,17H,3,9-10,13H2,1-2H3,(H,22,27)
• InChIKey: IWOPVSXHIUVIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Log P: 1.8885721
• 摩尔折射率: 104.66 cm^3
• 极化性: 39.74255 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.572875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3819786
• LogD (pH = 7.4): 1.8737

Provided by Chembridge

• Log P: -0.05
• LOG S: -3.24
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1