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

• ChemBase编号: 650569
• 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)NCc2cc(n3nccc3)ccc2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-18(15-25(20)14-16-5-8-22-9-6-16)21(28)23-13-17-3-1-4-19(11-17)26-10-2-7-24-26/h1-11,18H,12-15H2,(H,23,28)
• InChIKey: FZINFGCWDMOCAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6468836
• LogD (pH = 7.4): 0.7549242
• Log P: 0.75654453
• 摩尔折射率: 105.3894 cm^3
• 极化性: 40.671555 Å^3
• 极化表面积: 80.12 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: 0.07
• LOG S: -2.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6