N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 654893
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-3-8-18-17(9-13)20(24-25(18)2)21(28)23-16-10-19(27)26(12-16)11-14-4-6-15(22)7-5-14/h3-9,16H,10-12H2,1-2H3,(H,23,28)
• InChIKey: DAJIQTYFWIDCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,5-dimethylindazole-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.896358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5043943
• LogD (pH = 7.4): 2.5043945
• Log P: 2.5043945
• 摩尔折射率: 114.8632 cm^3
• 极化性: 39.947433 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4