(1,4-dioxan-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 356913
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1(nc(c(c1)CNCC1OCCOC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCC1COCCO1)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O3/c1-16-5-3-4-6-21(16)27-14-18(12-25-13-19-15-29-9-10-30-19)23(26-27)17-7-8-22(28-2)20(24)11-17/h3-8,11,14,19,25H,9-10,12-13,15H2,1-2H3
• InChIKey: BTBLIKKXXRBIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9135968
• LogD (pH = 7.4): 2.3977778
• Log P: 3.943232
• 摩尔折射率: 113.9409 cm^3
• 极化性: 45.51035 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.16
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 6