N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 426772
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1nn(c(n1)C)C)c1ccccc1C
• InChI: InChI=1S/C17H24N6O/c1-12-7-5-6-8-15(12)22-9-10-23(13(2)11-22)17(24)19-16-18-14(3)21(4)20-16/h5-8,13H,9-11H2,1-4H3,(H,19,20,24)
• InChIKey: ILRNPVFQPJTHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-4-(2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5278451
• LogD (pH = 7.4): 2.5360603
• Log P: 2.53619
• 摩尔折射率: 107.8639 cm^3
• 极化性: 34.948822 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.22
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2