4-{3-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyridin-2-yl}morpholine

• ChemBase编号: 362917
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1c(N2CCOCC2)nccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C18H18FN5O/c1-13-21-18(24(22-13)15-6-4-14(19)5-7-15)16-3-2-8-20-17(16)23-9-11-25-12-10-23/h2-8H,9-12H2,1H3
• InChIKey: XTVRQEVQSVGINL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0992756
• LogD (pH = 7.4): 3.333426
• Log P: 3.3374662
• 摩尔折射率: 105.1959 cm^3
• 极化性: 35.780647 Å^3
• 极化表面积: 56.07 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: 3.2
• LOG S: -4.4
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3