1-[2-(methylamino)pyridine-4-carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 575709
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N6O2/c1-22-19-14-15(9-11-23-19)21(29)26-12-2-4-18(26)20(28)25-16-5-7-17(8-6-16)27-13-3-10-24-27/h3,5-11,13-14,18H,2,4,12H2,1H3,(H,22,23)(H,25,28)
• InChIKey: GWJRXESRCBMULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[2-(methylamino)isonicotinoyl]-N-[4-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.249485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6517278
• LogD (pH = 7.4): 1.7354712
• Log P: 1.7366589
• 摩尔折射率: 113.2901 cm^3
• 极化性: 41.593998 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.21
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4