1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 472735
• 分子式: C27H31FN4O
• 平均质量: 446.5596432
• 单一同位素质量: 446.24818985
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN1CCC(CC1)C(=O)N1CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C27H31FN4O/c1-20-4-10-25(11-5-20)32-19-23(26(29-32)21-6-8-24(28)9-7-21)18-30-16-12-22(13-17-30)27(33)31-14-2-3-15-31/h4-11,19,22H,2-3,12-18H2,1H3
• InChIKey: CGRJWKQUPDWDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8147433
• LogD (pH = 7.4): 3.5323775
• Log P: 4.8089776
• 摩尔折射率: 130.5227 cm^3
• 极化性: 51.315483 Å^3
• 极化表面积: 41.37 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: 3.81
• LOG S: -5.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5