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

• ChemBase编号: 852125
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1(nc(cc1C)C)c1c(CN(CCc2cn(nc2)C)C)cc(cc1)F
• Canonical SMILES: CN(Cc1cc(F)ccc1n1nc(cc1C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24FN5/c1-14-9-15(2)25(22-14)19-6-5-18(20)10-17(19)13-23(3)8-7-16-11-21-24(4)12-16/h5-6,9-12H,7-8,13H2,1-4H3
• InChIKey: INIISAGSGPPPEO-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): -0.22646283
• LogD (pH = 7.4): 1.4168105
• Log P: 2.915089
• 摩尔折射率: 111.191 cm^3
• 极化性: 37.55156 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