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

• ChemBase编号: 670983
• 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(n3nccc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-17(14-25(20)15-18-7-3-4-9-22-18)21(28)23-13-16-6-1-2-8-19(16)26-11-5-10-24-26/h1-11,17H,12-15H2,(H,23,28)
• InChIKey: BPRYPMDUELWFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(1H-pyrazol-1-yl)benzyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.120913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8202734
• LogD (pH = 7.4): 0.83778816
• Log P: 0.8380164
• 摩尔折射率: 104.8672 cm^3
• 极化性: 40.6737 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: 1.64
• LOG S: -2.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6