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

• ChemBase编号: 510520
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: n1(nc(c(c1)CN(CC1OCCOC1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)CC1OCCOC1
• InChI: InChI=1S/C23H25F2N3O2/c1-16-5-3-4-6-20(16)23-17(12-27(2)14-19-15-29-9-10-30-19)13-28(26-23)22-8-7-18(24)11-21(22)25/h3-8,11,13,19H,9-10,12,14-15H2,1-2H3
• InChIKey: WMUZQIPZKREFMR-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}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9743749
• LogD (pH = 7.4): 3.748443
• Log P: 4.626653
• 摩尔折射率: 112.9888 cm^3
• 极化性: 44.49076 Å^3
• 极化表面积: 39.52 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: 4.34
• LOG S: -3.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6