N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 849045
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1oc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O3/c1-21(2)10-16(24-20(26)18-8-9-19(27-3)28-18)15-12-23-25(17(15)11-21)14-6-4-13(22)5-7-14/h4-9,12,16H,10-11H2,1-3H3,(H,24,26)
• InChIKey: TVUQERKPXKVWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.332299
• LogD (pH = 7.4): 3.3323739
• Log P: 3.3323748
• 摩尔折射率: 102.5682 cm^3
• 极化性: 39.15063 Å^3
• 极化表面积: 69.29 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: 4.38
• LOG S: -6.71
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3