2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 455453
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1n(cnn1)C(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-13(2)25-12-20-22-18(25)14(3)21-17(27)11-26-19(28)24(15(4)23-26)10-16-8-6-5-7-9-16/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)
• InChIKey: GIPKTMMYUFKULV-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-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.646523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7911185
• LogD (pH = 7.4): 0.79122126
• Log P: 0.7912248
• 摩尔折射率: 106.0437 cm^3
• 极化性: 39.619392 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7