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

• ChemBase编号: 423127
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: n1(nc(c(c1)CN(CC1OCCOC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CC1COCCO1)C)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O3/c1-17-6-4-5-7-22(17)28-14-19(13-27(2)15-20-16-30-10-11-31-20)24(26-28)18-8-9-23(29-3)21(25)12-18/h4-9,12,14,20H,10-11,13,15-16H2,1-3H3
• InChIKey: KSWBXIXIVUNVSZ-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})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.67193
• LogD (pH = 7.4): 3.4459746
• Log P: 4.32628
• 摩尔折射率: 119.2356 cm^3
• 极化性: 47.353073 Å^3
• 极化表面积: 48.75 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: 0
• Log P: 4.12
• LOG S: -2.94
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6