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

• ChemBase编号: 754068
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C=C(C)C)(C)C
• Canonical SMILES: CC(=CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O/c1-13(2)9-19(25)23-17-10-20(3,4)11-18-16(17)12-22-24(18)15-7-5-14(21)6-8-15/h5-9,12,17H,10-11H2,1-4H3,(H,23,25)
• InChIKey: QBHNPVKZUXNVHN-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]-3-methylbut-2-enamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methylbut-2-enamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-2-butenamide

理论计算性质

JChem

• Acid pKa: 14.880387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8725467
• LogD (pH = 7.4): 3.8726225
• Log P: 3.8726234
• 摩尔折射率: 98.3935 cm^3
• 极化性: 37.464115 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.56
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3