{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 412890
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(c(c1)CN(Cc1n(ccn1)CC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCn1ccnc1CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C24H25F2N5/c1-4-30-12-11-27-23(30)16-29(3)14-18-15-31(22-10-9-19(25)13-21(22)26)28-24(18)20-8-6-5-7-17(20)2/h5-13,15H,4,14,16H2,1-3H3
• InChIKey: DWJAUQVKIAINGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-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): 3.9224
• LogD (pH = 7.4): 5.005164
• Log P: 5.0920157
• 摩尔折射率: 119.7403 cm^3
• 极化性: 46.47793 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.76
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6