N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 687923
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-17(14-26(20)11-8-15-4-2-1-3-5-15)23-21(28)19-13-18(24-25-19)16-6-9-22-10-7-16/h1-7,9-10,13,17H,8,11-12,14H2,(H,23,28)(H,24,25)
• InChIKey: XRGIAOIYHAJLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.334169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3349621
• LogD (pH = 7.4): 1.338918
• Log P: 1.3439325
• 摩尔折射率: 105.6737 cm^3
• 极化性: 41.150673 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6