4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 541155
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-16-12-23-24-20(16)17-5-8-25(9-6-17)21(28)18-10-19(27)26(14-18)13-15-4-3-7-22-11-15/h3-4,7,11-12,17-18H,2,5-6,8-10,13-14H2,1H3,(H,23,24)
• InChIKey: GEJRSGIYQQYVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47292736
• LogD (pH = 7.4): 0.5443282
• Log P: 0.5453396
• 摩尔折射率: 107.3815 cm^3
• 极化性: 40.66169 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.36
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5