N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-indazol-3-yl)acetamide

• ChemBase编号: 726894
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1n[nH]c2c1cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c21-14-7-5-13(6-8-14)11-25-12-15(9-20(25)27)22-19(26)10-18-16-3-1-2-4-17(16)23-24-18/h1-8,15H,9-12H2,(H,22,26)(H,23,24)
• InChIKey: DNZDBMHRMMLJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(1H-indazol-3-yl)acetamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.711882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8474547
• LogD (pH = 7.4): 1.8474418
• Log P: 1.8474625
• 摩尔折射率: 98.6574 cm^3
• 极化性: 38.46424 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5