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

• ChemBase编号: 755233
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-3-9-22(10-4-17)27-15-20(14-26-12-11-18(13-26)16-28-2)23(25-27)19-5-7-21(24)8-6-19/h3-10,15,18H,11-14,16H2,1-2H3
• InChIKey: YWVYEANCIGQEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3949496
• LogD (pH = 7.4): 2.844907
• Log P: 4.708435
• 摩尔折射率: 111.5779 cm^3
• 极化性: 44.172516 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.25
• LOG S: -5.34
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5