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

• ChemBase编号: 401669
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc3c(c(c1)OC)OCO3)CC(C2)(C)C
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccc(cc2)F)cc2c1OCO2
• InChI: InChI=1S/C24H26FN3O3/c1-24(2)10-19(26-12-15-8-21(29-3)23-22(9-15)30-14-31-23)18-13-27-28(20(18)11-24)17-6-4-16(25)5-7-17/h4-9,13,19,26H,10-12,14H2,1-3H3
• InChIKey: MVHOHFPECNAJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4987129
• LogD (pH = 7.4): 3.1778102
• Log P: 4.290103
• 摩尔折射率: 115.9638 cm^3
• 极化性: 45.23753 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.95
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4