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

• ChemBase编号: 408131
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1(nc(cc1C)C)c1c(CN(Cc2nc(no2)C)C)cc(cc1)F
• Canonical SMILES: CN(Cc1cc(F)ccc1n1nc(cc1C)C)Cc1onc(n1)C
• InChI: InChI=1S/C17H20FN5O/c1-11-7-12(2)23(20-11)16-6-5-15(18)8-14(16)9-22(4)10-17-19-13(3)21-24-17/h5-8H,9-10H2,1-4H3
• InChIKey: MGCICAQQUJKZGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7973548
• LogD (pH = 7.4): 2.5979152
• Log P: 2.6283703
• 摩尔折射率: 92.1001 cm^3
• 极化性: 34.111874 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: 2.71
• LOG S: -2.91
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5