5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 738404
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: N1(C(=O)c2[nH]cc(c2)C#N)C(c2c(C)cccc2)CCC1
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C17H17N3O/c1-12-5-2-3-6-14(12)16-7-4-8-20(16)17(21)15-9-13(10-18)11-19-15/h2-3,5-6,9,11,16,19H,4,7-8H2,1H3
• InChIKey: SFZQJBQFEPINNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• 别名: 5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.141541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8306777
• LogD (pH = 7.4): 2.830603
• Log P: 2.8306787
• 摩尔折射率: 82.1527 cm^3
• 极化性: 30.697721 Å^3
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.94
• 极化表面积: 59.89 Å^2
• 可自由旋转的化学键: 2