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

• ChemBase编号: 579646
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CC=C)(C)C
• Canonical SMILES: C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-4-5-18(24)22-16-10-19(2,3)11-17-15(16)12-21-23(17)14-8-6-13(20)7-9-14/h4,6-9,12,16H,1,5,10-11H2,2-3H3,(H,22,24)
• InChIKey: CUHFXSZADLSKFS-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]but-3-enamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 14.738456
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3273747
• LogD (pH = 7.4): 3.3274496
• Log P: 3.3274505
• 摩尔折射率: 93.0623 cm^3
• 极化性: 35.623085 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4