1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 752527
• 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(CN2C(=O)CCC2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C28H34N4O/c1-21-10-11-22(2)26(17-21)32-20-25(28(29-32)24-7-4-3-5-8-24)19-30-15-12-23(13-16-30)18-31-14-6-9-27(31)33/h3-5,7-8,10-11,17,20,23H,6,9,12-16,18-19H2,1-2H3
• InChIKey: YBTMZNSUVJJHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8856921
• LogD (pH = 7.4): 3.544157
• Log P: 5.0016837
• 摩尔折射率: 135.2446 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: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6