1-{2-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 775501
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-20(17-8-3-2-4-9-17)16-19(23-24)22(28)26-14-6-5-10-18(26)12-15-25-13-7-11-21(25)27/h2-4,8-9,16,18H,5-7,10-15H2,1H3
• InChIKey: ZJDYUFFKZXQODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0948086
• LogD (pH = 7.4): 2.0948098
• Log P: 2.0948098
• 摩尔折射率: 120.3381 cm^3
• 极化性: 42.688824 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5