N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 696389
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N(Cc1cnn(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-5-9-18-22-26(17-10-7-6-8-11-17)20(28)25(18)14-19(27)23(3)13-16-12-21-24(4)15(16)2/h6-8,10-12H,5,9,13-14H2,1-4H3
• InChIKey: BEGLODUHILXGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.17443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1606064
• LogD (pH = 7.4): 2.160841
• Log P: 2.160844
• 摩尔折射率: 118.3304 cm^3
• 极化性: 40.373196 Å^3
• 极化表面积: 74.04 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: 0
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 7