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

• ChemBase编号: 737048
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(n(nc(n1)c1ccncc1)c1cc(F)ccc1)CC1NCCOC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CC1COCCN1)c1ccncc1
• InChI: InChI=1S/C18H18FN5O/c19-14-2-1-3-16(10-14)24-17(11-15-12-25-9-8-21-15)22-18(23-24)13-4-6-20-7-5-13/h1-7,10,15,21H,8-9,11-12H2
• InChIKey: RHDJAAMRZZFXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045252368
• LogD (pH = 7.4): 1.6817241
• Log P: 2.2425854
• 摩尔折射率: 103.0835 cm^3
• 极化性: 36.171597 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4