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

• ChemBase编号: 729821
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1(nc(cc1C)C)c1c(CN(Cc2nocc2)C)cc(cc1)F
• Canonical SMILES: CN(Cc1cc(F)ccc1n1nc(cc1C)C)Cc1nocc1
• InChI: InChI=1S/C17H19FN4O/c1-12-8-13(2)22(19-12)17-5-4-15(18)9-14(17)10-21(3)11-16-6-7-23-20-16/h4-9H,10-11H2,1-3H3
• InChIKey: JGMBLSLXVKXIMG-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5550051
• LogD (pH = 7.4): 2.5868046
• Log P: 2.644585
• 摩尔折射率: 88.4524 cm^3
• 极化性: 33.207085 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.69
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5