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

• ChemBase编号: 646147
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CCc1cnn(c1)C
• InChI: InChI=1S/C18H22FN5/c1-22(9-8-14-10-20-23(2)11-14)12-15-13-24(3)21-18(15)16-6-4-5-7-17(16)19/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: WSGIMKIJGYDCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluorophenyl)-1-methyl-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): -0.2762747
• LogD (pH = 7.4): 1.2820781
• Log P: 2.9592745
• 摩尔折射率: 116.7557 cm^3
• 极化性: 36.475445 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6