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

• ChemBase编号: 656741
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCn1ccnc1C
• InChI: InChI=1S/C24H26FN5/c1-18-6-4-9-23(14-18)30-17-21(24(27-30)20-7-5-8-22(25)15-20)16-28(3)12-13-29-11-10-26-19(29)2/h4-11,14-15,17H,12-13,16H2,1-3H3
• InChIKey: IWVCYWMLBWOMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1308365
• LogD (pH = 7.4): 3.4293566
• Log P: 4.7196517
• 摩尔折射率: 119.3654 cm^3
• 极化性: 46.783253 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.8
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7