N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 848950
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)CCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1CCCC1=O
• InChI: InChI=1S/C20H22F2N4O2/c21-13-6-7-18(15(22)11-13)26-17-4-1-3-16(14(17)12-23-26)24-19(27)8-10-25-9-2-5-20(25)28/h6-7,11-12,16H,1-5,8-10H2,(H,24,27)
• InChIKey: FPMHYCQEXLXUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.061218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6243021
• LogD (pH = 7.4): 1.6243773
• Log P: 1.6243783
• 摩尔折射率: 100.2779 cm^3
• 极化性: 37.95266 Å^3
• 极化表面积: 67.23 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: 2.38
• LOG S: -4.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5