N-[3-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 722834
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cnccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H22N4O2/c1-16-5-2-6-17(13-16)18-7-3-8-19(14-18)26-22(28)21-9-4-12-27(21)23(29)20-15-24-10-11-25-20/h2-3,5-8,10-11,13-15,21H,4,9,12H2,1H3,(H,26,28)
• InChIKey: HBXVZUSSNXCYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(2-pyrazinylcarbonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.209204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.912429
• LogD (pH = 7.4): 2.9124289
• Log P: 2.9124293
• 摩尔折射率: 112.0696 cm^3
• 极化性: 43.358692 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4