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

• ChemBase编号: 515636
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(nc(c(c1)CN1CC(N(CC1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCN(C(C1)C)C)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O/c1-17-7-5-6-8-22(17)29-16-20(15-28-12-11-27(3)18(2)14-28)24(26-29)19-9-10-23(30-4)21(25)13-19/h5-10,13,16,18H,11-12,14-15H2,1-4H3
• InChIKey: RBEQYYQQGJVPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8446281
• LogD (pH = 7.4): 3.57801
• Log P: 4.7956834
• 摩尔折射率: 119.9163 cm^3
• 极化性: 47.526104 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5