5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 425527
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n[nH]c2)c2ccccc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-19-10-17(14-26(19)13-15-6-8-22-9-7-15)21(28)23-11-18-12-24-25-20(18)16-4-2-1-3-5-16/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,24,25)
• InChIKey: KSWPZZHXOIVAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.397005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89826804
• LogD (pH = 7.4): 1.0063646
• Log P: 1.0079857
• 摩尔折射率: 105.4793 cm^3
• 极化性: 41.35033 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: 0.18
• LOG S: -2.1
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6