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

• ChemBase编号: 359242
• 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(CC1)N(C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCC(C1)N(C)C)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O/c1-17-7-5-6-8-22(17)29-15-19(14-28-12-11-20(16-28)27(2)3)24(26-29)18-9-10-23(30-4)21(25)13-18/h5-10,13,15,20H,11-12,14,16H2,1-4H3
• InChIKey: ASGMFNCUACDRNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9391062
• LogD (pH = 7.4): 2.338117
• Log P: 4.498835
• 摩尔折射率: 120.0331 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.51
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4