N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 709558
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(oc(nn1)CCC)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H18FN5O/c1-3-4-15-19-20-16(23-15)21(2)10-12-9-18-22(11-12)14-7-5-13(17)6-8-14/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: NSSOVOMUUQMTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9681106
• LogD (pH = 7.4): 2.9681418
• Log P: 2.9681423
• 摩尔折射率: 87.7448 cm^3
• 极化性: 32.05529 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6