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

• ChemBase编号: 388949
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12c(C(NC(=O)COc3c(OC)cccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O3/c1-24(2)12-19(27-23(29)15-31-22-10-5-4-9-21(22)30-3)18-14-26-28(20(18)13-24)17-8-6-7-16(25)11-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,27,29)
• InChIKey: YUWVNNYZXOODPG-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]-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.675736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8454907
• LogD (pH = 7.4): 3.8455634
• Log P: 3.8455663
• 摩尔折射率: 116.2156 cm^3
• 极化性: 44.983444 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.99
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5