5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 397425
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-19-10-16(13-26(19)14-18-8-4-5-9-22-18)21(28)23-11-17-12-24-25-20(17)15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2,(H,23,28)(H,24,25)
• InChIKey: MALPKOAGQVMOCY-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 14.398188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0716574
• LogD (pH = 7.4): 1.0892285
• Log P: 1.0894575
• 摩尔折射率: 104.9571 cm^3
• 极化性: 41.351444 Å^3

Provided by Chembridge

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.1