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

• ChemBase编号: 425144
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1(ncc(c1)CN(Cc1nnc(o1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C15H16FN5O/c1-11-18-19-15(22-11)10-20(2)8-12-7-17-21(9-12)14-6-4-3-5-13(14)16/h3-7,9H,8,10H2,1-2H3
• InChIKey: KPNKORSWSAIGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5629878
• LogD (pH = 7.4): 1.0343082
• Log P: 1.045307
• 摩尔折射率: 82.4847 cm^3
• 极化性: 30.603626 Å^3
• 极化表面积: 59.98 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: 2.14
• LOG S: -2.22
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5