3-[4-methoxy-3-(propan-2-yloxy)phenyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase编号: 475874
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: n12c(nnc2ccc(c1)C(F)(F)F)c1cc(OC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC(C)C)c1nnc2n1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-10(2)25-14-8-11(4-6-13(14)24-3)16-22-21-15-7-5-12(9-23(15)16)17(18,19)20/h4-10H,1-3H3
• InChIKey: LIZLYNBIAPCAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methoxy-3-(propan-2-yloxy)phenyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC传统名: 3-(3-isopropoxy-4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• 别名: 3-(3-isopropoxy-4-methoxyphenyl)-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.159547
• LogD (pH = 7.4): 3.1597543
• Log P: 3.159757
• 摩尔折射率: 99.3217 cm^3
• 极化性: 32.458603 Å^3
• 极化表面积: 48.65 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.85
• 极化表面积: 48.65 Å^2
• 可自由旋转的化学键: 5