[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 533003
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H26FN5/c1-17-7-5-10-23(11-17)30-16-21(24(27-30)19-8-6-9-22(25)12-19)14-28(3)13-20-15-29(4)26-18(20)2/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: CBGABKBEPWUHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 2.6769018
• LogD (pH = 7.4): 4.412244
• Log P: 4.9733634
• 摩尔折射率: 131.0917 cm^3
• 极化性: 46.770317 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: 4.62
• LOG S: -5.87
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6