(2S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 471031
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3ccc(n4nccc4)cc3)CCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-3-26-15(2)18(14-23-26)21(29)25-12-4-6-19(25)20(28)24-16-7-9-17(10-8-16)27-13-5-11-22-27/h5,7-11,13-14,19H,3-4,6,12H2,1-2H3,(H,24,28)/t19-/m0/s1
• InChIKey: OEWUTPUSTXPQEP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.249472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8712239
• LogD (pH = 7.4): 1.8713237
• Log P: 1.871325
• 摩尔折射率: 123.7414 cm^3
• 极化性: 41.694252 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.55
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5