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

• ChemBase编号: 589822
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(CC(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c22-15-7-5-14(6-8-15)9-10-26-13-16(11-21(26)28)23-20(27)12-19-17-3-1-2-4-18(17)24-25-19/h1-8,16H,9-13H2,(H,23,27)(H,24,25)
• InChIKey: KNIGEZDPGSGFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1361158
• LogD (pH = 7.4): 2.136103
• Log P: 2.1361237
• 摩尔折射率: 103.4124 cm^3
• 极化性: 40.305004 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6