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

• ChemBase编号: 765013
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CC1COCCO1
• InChI: InChI=1S/C23H26FN3O2/c1-17-3-9-21(10-4-17)27-14-19(13-26(2)15-22-16-28-11-12-29-22)23(25-27)18-5-7-20(24)8-6-18/h3-10,14,22H,11-13,15-16H2,1-2H3
• InChIKey: MDVIDMYHJLRDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.829095
• LogD (pH = 7.4): 3.6031344
• Log P: 4.483951
• 摩尔折射率: 112.7724 cm^3
• 极化性: 44.842487 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: 4.27
• LOG S: -3.53
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6