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

• ChemBase编号: 849857
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(N3C(=O)CCC3)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H22F2N4O2/c25-16-11-17(26)13-19(12-16)30-22-4-1-3-21(20(22)14-27-30)28-24(32)15-6-8-18(9-7-15)29-10-2-5-23(29)31/h6-9,11-14,21H,1-5,10H2,(H,28,32)
• InChIKey: LUDZUGODXGIYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.825124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.224843
• LogD (pH = 7.4): 3.2249227
• Log P: 3.2249236
• 摩尔折射率: 116.5277 cm^3
• 极化性: 43.587437 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4