5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 731939
• 分子式: C17H13ClF2N4
• 平均质量: 346.7617264
• 单一同位素质量: 346.07968056
• SMILES: c1(c(c(ccc1F)C)F)CNc1nc(c2ccc(cc2)Cl)cnn1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H13ClF2N4/c1-10-2-7-14(19)13(16(10)20)8-21-17-23-15(9-22-24-17)11-3-5-12(18)6-4-11/h2-7,9H,8H2,1H3,(H,21,23,24)
• InChIKey: RNFVNOIFOKOBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-N-(2,6-difluoro-3-methylbenzyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.5963545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.381831
• LogD (pH = 7.4): 4.381944
• Log P: 4.3819485
• 摩尔折射率: 92.381 cm^3
• 极化性: 34.155735 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.87
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4