N-methyl-N,1-diphenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 491638
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)C(=O)N(c1ccccc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccccc1)C(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C19H20N4O/c1-14(2)17-20-18(23(21-17)16-12-8-5-9-13-16)19(24)22(3)15-10-6-4-7-11-15/h4-14H,1-3H3
• InChIKey: PVRQGLCNTGTGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N,1-diphenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N,2-diphenyl-1,2,4-triazole-3-carboxamide
• 别名: 3-isopropyl-N-methyl-N,1-diphenyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3171744
• LogD (pH = 7.4): 4.3171744
• Log P: 4.3171744
• 摩尔折射率: 95.5462 cm^3
• 极化性: 36.440792 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4