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

• ChemBase编号: 517209
• 分子式: C15H15ClN6
• 平均质量: 314.7728
• 单一同位素质量: 314.10467219
• SMILES: c1(cn(nc1)C)C(Nc1nc(c2ccc(cc2)Cl)cnn1)C
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C15H15ClN6/c1-10(12-7-18-22(2)9-12)19-15-20-14(8-17-21-15)11-3-5-13(16)6-4-11/h3-10H,1-2H3,(H,19,20,21)
• InChIKey: ROUMJIVXVSIKKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2195425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4273722
• LogD (pH = 7.4): 2.4275496
• Log P: 2.4275582
• 摩尔折射率: 100.2292 cm^3
• 极化性: 33.45458 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.52
• LOG S: -4.56
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4