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

• ChemBase编号: 376017
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCC(CC1)C(=O)N1CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C28H34N4O/c1-21-8-10-26(11-9-21)32-20-25(27(29-32)24-7-5-6-22(2)18-24)19-30-16-12-23(13-17-30)28(33)31-14-3-4-15-31/h5-11,18,20,23H,3-4,12-17,19H2,1-2H3
• InChIKey: ACGAEAKNKZIMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[3-(3-methylphenyl)-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): 2.0887547
• LogD (pH = 7.4): 3.7620878
• Log P: 5.179697
• 摩尔折射率: 135.3475 cm^3
• 极化性: 53.49926 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5