4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 590870
• 分子式: C13H11ClFN5S
• 平均质量: 323.7763432
• 单一同位素质量: 323.04077228
• SMILES: c1(c2n(Cc3c(Cl)cccc3F)ncn2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H11ClFN5S/c1-16-13-19-11(6-21-13)12-17-7-18-20(12)5-8-9(14)3-2-4-10(8)15/h2-4,6-7H,5H2,1H3,(H,16,19)
• InChIKey: HRMAKTKEAHINQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.376583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4120948
• LogD (pH = 7.4): 3.4122455
• Log P: 3.4122474
• 摩尔折射率: 103.3744 cm^3
• 极化性: 30.28524 Å^3
• 极化表面积: 55.63 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: 1.92
• LOG S: -3.2
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4