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

• ChemBase编号: 569960
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c12c(C(NC(=O)Cc3cc4c(OCO4)cc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24FN3O3/c1-24(2)11-19(27-23(29)9-15-6-7-21-22(8-15)31-14-30-21)18-13-26-28(20(18)12-24)17-5-3-4-16(25)10-17/h3-8,10,13,19H,9,11-12,14H2,1-2H3,(H,27,29)
• InChIKey: XMGZNGGRKIORPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9438317
• LogD (pH = 7.4): 3.943906
• Log P: 3.9439073
• 摩尔折射率: 114.2791 cm^3
• 极化性: 44.253517 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.18
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4