4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(4-fluorophenyl)-1H-pyrazole

• ChemBase编号: 735166
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1OC)C1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-27-20-5-3-4-19(22(20)28-2)16-10-11-26(13-16)14-17-12-24-25-21(17)15-6-8-18(23)9-7-15/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: IBJXDXHUKPNFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(4-fluorophenyl)-1H-pyrazole
• IUPAC传统名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(4-fluorophenyl)-1H-pyrazole
• 别名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-(4-fluorophenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.501387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.787956
• LogD (pH = 7.4): 2.3860734
• Log P: 3.983836
• 摩尔折射率: 108.3027 cm^3
• 极化性: 42.28683 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.73
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6