1-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 671898
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CN1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-15-5-2-3-6-17(15)18-13-22-23-21(18)16-8-11-24(12-9-16)20(27)14-25-10-4-7-19(25)26/h2-3,5-6,13,16H,4,7-12,14H2,1H3,(H,22,23)
• InChIKey: HWGMHXGLLFFZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.351171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3404608
• LogD (pH = 7.4): 1.3405261
• Log P: 1.3405269
• 摩尔折射率: 105.4597 cm^3
• 极化性: 41.063126 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4