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

• ChemBase编号: 387941
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1nn(c(n1)C)C)c1ccccc1
• InChI: InChI=1S/C16H22N6O/c1-12-11-21(14-7-5-4-6-8-14)9-10-22(12)16(23)18-15-17-13(2)20(3)19-15/h4-8,12H,9-11H2,1-3H3,(H,18,19,23)
• InChIKey: PTRKKCMCLAPXGO-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-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-2-methyl-4-phenylpiperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-methyl-4-phenylpiperazine-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): 2.0175493
• LogD (pH = 7.4): 2.022679
• Log P: 2.0227687
• 摩尔折射率: 102.8227 cm^3
• 极化性: 33.187496 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: 1.4
• LOG S: -2.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2