2-oxo-1-phenyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 862446
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(=O)N(CCC1C(=O)NCc1c(Cn2nccc2)cccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H22N4O2/c27-21(20-11-14-26(22(20)28)19-9-2-1-3-10-19)23-15-17-7-4-5-8-18(17)16-25-13-6-12-24-25/h1-10,12-13,20H,11,14-16H2,(H,23,27)
• InChIKey: IXIVRWDWLKURNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.111005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3301206
• LogD (pH = 7.4): 2.3302414
• Log P: 2.3302438
• 摩尔折射率: 118.0714 cm^3
• 极化性: 40.80499 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6