1-{2-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 718275
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-24-20(16-19(23-24)18-6-3-2-4-7-18)22(28)26-14-10-17(11-15-26)9-13-25-12-5-8-21(25)27/h2-4,6-7,16-17H,5,8-15H2,1H3
• InChIKey: ZFNWLGSWLCIEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2-methyl-5-phenylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-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): 1.9600803
• LogD (pH = 7.4): 1.9600941
• Log P: 1.9600942
• 摩尔折射率: 120.5885 cm^3
• 极化性: 42.693283 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: 0.43
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5