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

• ChemBase编号: 735159
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1(nc(c(c1C)CN(CCc1cn(nc1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1c(C)nn(c1C)c1ccc(cc1)F)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24FN5/c1-14-19(13-23(3)10-9-16-11-21-24(4)12-16)15(2)25(22-14)18-7-5-17(20)6-8-18/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: KVKOJGJNEKRFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03571
• LogD (pH = 7.4): 1.7862868
• Log P: 2.915089
• 摩尔折射率: 111.191 cm^3
• 极化性: 37.551064 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.16
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6