1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 318746
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N2CCCC2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C28H34N4O/c1-21-10-11-22(2)26(18-21)32-20-25(27(29-32)23-8-4-3-5-9-23)19-30-16-12-24(13-17-30)28(33)31-14-6-7-15-31/h3-5,8-11,18,20,24H,6-7,12-17,19H2,1-2H3
• InChIKey: KQKUUFOQBOCRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 2.092693
• LogD (pH = 7.4): 3.7682183
• Log P: 5.179697
• 摩尔折射率: 135.3475 cm^3
• 极化性: 53.500404 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: -5.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5