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

• ChemBase编号: 353498
• 分子式: C14H13ClFN5S
• 平均质量: 337.8029232
• 单一同位素质量: 337.05642234
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)F)Cl)Cc1sc(nc1C)N
• Canonical SMILES: Cc1nn(c(n1)Cc1sc(nc1C)N)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H13ClFN5S/c1-7-12(22-14(17)18-7)6-13-19-8(2)20-21(13)9-3-4-11(16)10(15)5-9/h3-5H,6H2,1-2H3,(H2,17,18)
• InChIKey: NZYPBZPLGUZHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.139233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.33542
• LogD (pH = 7.4): 3.4263194
• Log P: 3.4276168
• 摩尔折射率: 86.1597 cm^3
• 极化性: 31.959274 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3