3-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 542407
• 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)OC)c1cc(F)ccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26FN3O2/c1-28-16-17-10-11-26(13-17)14-19-15-27(21-6-8-22(29-2)9-7-21)25-23(19)18-4-3-5-20(24)12-18/h3-9,12,15,17H,10-11,13-14,16H2,1-2H3
• InChIKey: KDOSTDGASPOIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(4-methoxyphenyl)pyrazole
• 别名: 3-(3-fluorophenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-(4-methoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7365636
• LogD (pH = 7.4): 2.2077959
• Log P: 4.0373425
• 摩尔折射率: 112.9999 cm^3
• 极化性: 44.90667 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.44
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5