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

• ChemBase编号: 623754
• 分子式: C16H17ClN6
• 平均质量: 328.79938
• 单一同位素质量: 328.12032225
• SMILES: n1(nc(cc1C)C)CCNc1nc(c2cc(Cl)ccc2)cnn1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H17ClN6/c1-11-8-12(2)23(22-11)7-6-18-16-20-15(10-19-21-16)13-4-3-5-14(17)9-13/h3-5,8-10H,6-7H2,1-2H3,(H,18,20,21)
• InChIKey: PMXIPNYQGJQFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4160733
• LogD (pH = 7.4): 2.419123
• Log P: 2.4191625
• 摩尔折射率: 105.028 cm^3
• 极化性: 35.140713 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.53
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5