2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrazine

• ChemBase编号: 367637
• 分子式: C14H10F3N5
• 平均质量: 305.2579096
• 单一同位素质量: 305.08883001
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)c1nccnc1
• Canonical SMILES: Cc1nn(c(n1)c1cnccn1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H10F3N5/c1-9-20-13(12-8-18-6-7-19-12)22(21-9)11-4-2-10(3-5-11)14(15,16)17/h2-8H,1H3
• InChIKey: GZEDMSNBSAJLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrazine
• IUPAC传统名: 2-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}pyrazine
• 别名: 2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6859765
• LogD (pH = 7.4): 2.6859775
• Log P: 2.6859775
• 摩尔折射率: 84.6077 cm^3
• 极化性: 27.819548 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.81
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2