[(1-ethyl-1H-pyrazol-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 677889
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: n1(ncc(c1)CN(Cc1cn(nc1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN5/c1-3-22-12-14(8-19-22)10-21(2)11-15-9-20-23(13-15)17-6-4-16(18)5-7-17/h4-9,12-13H,3,10-11H2,1-2H3
• InChIKey: URHMZZXELSYQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0423228
• LogD (pH = 7.4): 2.474335
• Log P: 2.6523042
• 摩尔折射率: 101.4434 cm^3
• 极化性: 34.101307 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: 2.28
• LOG S: -2.42
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6