4-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazol-4-yl)quinoline

• ChemBase编号: 409903
• 分子式: C19H15F3N6
• 平均质量: 384.3578096
• 单一同位素质量: 384.13102917
• SMILES: c1(nnn(c1)CCc1nc(C(F)(F)F)cc(n1)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nc(CCn2nnc(c2)c2ccnc3c2cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N6/c1-12-10-17(19(20,21)22)25-18(24-12)7-9-28-11-16(26-27-28)14-6-8-23-15-5-3-2-4-13(14)15/h2-6,8,10-11H,7,9H2,1H3
• InChIKey: SNDHBNPTAWSSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazol-4-yl)quinoline
• IUPAC传统名: 4-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,3-triazol-4-yl)quinoline
• 别名: 4-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9320846
• LogD (pH = 7.4): 3.9335244
• Log P: 3.9335427
• 摩尔折射率: 107.6841 cm^3
• 极化性: 37.87046 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.41
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4