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

• ChemBase编号: 407568
• 分子式: C14H12F3N5S
• 平均质量: 339.3387896
• 单一同位素质量: 339.07655107
• SMILES: c1(c2nc(sc2)NC)n(nc(n1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNc1scc(n1)c1nc(nn1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3N5S/c1-8-19-12(11-7-23-13(18-2)20-11)22(21-8)10-5-3-9(4-6-10)14(15,16)17/h3-7H,1-2H3,(H,18,20)
• InChIKey: VAMIPLBCEPPIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.366241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9819727
• LogD (pH = 7.4): 3.9821165
• Log P: 3.9821181
• 摩尔折射率: 93.797 cm^3
• 极化性: 30.428793 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: 2.95
• LOG S: -4.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4