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

• ChemBase编号: 314403
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(CC1COCCO1)C
• InChI: InChI=1S/C23H26FN3O3/c1-26(15-22-16-29-10-11-30-22)13-18-14-27(20-6-8-21(28-2)9-7-20)25-23(18)17-4-3-5-19(24)12-17/h3-9,12,14,22H,10-11,13,15-16H2,1-2H3
• InChIKey: TUIFMNBMCWMSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.77
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.99

JChem

• 摩尔折射率: 114.1944 cm^3
• 极化性: 45.587826 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1585752
• LogD (pH = 7.4): 2.9326196
• Log P: 3.8128586