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

• ChemBase编号: 362653
• 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)NCc2n[nH]c(c2)c2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20-10-16(13-26(20)14-17-8-4-5-9-22-17)21(28)23-12-18-11-19(25-24-18)15-6-2-1-3-7-15/h1-9,11,16H,10,12-14H2,(H,23,28)(H,24,25)
• InChIKey: VCJFZWCGMOVKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.515409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68734497
• LogD (pH = 7.4): 0.7048196
• Log P: 0.7050803
• 摩尔折射率: 104.6844 cm^3
• 极化性: 41.34471 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: 1.78
• LOG S: -2.16
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6