5-(4-chlorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 566912
• 分子式: C15H15ClN6
• 平均质量: 314.7728
• 单一同位素质量: 314.10467219
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N(Cc1cn(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H15ClN6/c1-21(9-11-7-18-22(2)10-11)15-19-14(8-17-20-15)12-3-5-13(16)6-4-12/h3-8,10H,9H2,1-2H3
• InChIKey: QSVKLOWUSBJCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.646071
• LogD (pH = 7.4): 2.6462467
• Log P: 2.6462488
• 摩尔折射率: 100.0452 cm^3
• 极化性: 33.45471 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.97
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4