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

• ChemBase编号: 577085
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1n(C2CC2)cnc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-14-22-25(19(27)23(14)11-15-5-3-2-4-6-15)12-18(26)21-10-17-9-20-13-24(17)16-7-8-16/h2-6,9,13,16H,7-8,10-12H2,1H3,(H,21,26)
• InChIKey: TWTJQUVMILAEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25224105
• LogD (pH = 7.4): 0.69120353
• Log P: 0.7219284
• 摩尔折射率: 99.9279 cm^3
• 极化性: 37.918125 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.87
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7