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

• ChemBase编号: 529751
• 分子式: C27H31FN4O
• 平均质量: 446.5596432
• 单一同位素质量: 446.24818985
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCC(CC1)C(=O)N1CCCC1)c1cccc(c1)C
• InChI: InChI=1S/C27H31FN4O/c1-20-6-4-9-25(16-20)32-19-23(26(29-32)22-7-5-8-24(28)17-22)18-30-14-10-21(11-15-30)27(33)31-12-2-3-13-31/h4-9,16-17,19,21H,2-3,10-15,18H2,1H3
• InChIKey: PAWAXTMSORQDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-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): 1.8154081
• LogD (pH = 7.4): 3.5332837
• Log P: 4.8089776
• 摩尔折射率: 130.5227 cm^3
• 极化性: 51.320328 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