(2S)-1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 632618
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-25-14-15(13-22)11-19(25)21(29)26-9-3-7-18(26)20(28)24-16-5-2-6-17(12-16)27-10-4-8-23-27/h2,4-6,8,10-12,14,18H,3,7,9H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: JXGCVRQVVYHIQQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.144181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.966696
• LogD (pH = 7.4): 1.9667517
• Log P: 1.9667532
• 摩尔折射率: 110.1943 cm^3
• 极化性: 40.82343 Å^3
• 极化表面积: 95.95 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: -0.55
• LOG S: -3.14
• 极化表面积: 95.95 Å^2
• 可自由旋转的化学键: 4