N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 541240
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c12c(C(NC(=O)CCCN3C(=O)CCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCCN1CCCC1=O
• InChI: InChI=1S/C23H29FN4O2/c1-23(2)13-19(26-21(29)8-4-10-27-11-5-9-22(27)30)18-15-25-28(20(18)14-23)17-7-3-6-16(24)12-17/h3,6-7,12,15,19H,4-5,8-11,13-14H2,1-2H3,(H,26,29)
• InChIKey: IRAJFOAQJRKFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.357328
• LogD (pH = 7.4): 2.3574028
• Log P: 2.3574038
• 摩尔折射率: 113.8402 cm^3
• 极化性: 43.730087 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6