N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide

• ChemBase编号: 524076
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c2c(C(NC(=O)CCC=C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-5-6-11-20(25)23-17-12-21(3,4)13-19-16(17)14-22-24(19)18-10-8-7-9-15(18)2/h5,7-10,14,17H,1,6,11-13H2,2-4H3,(H,23,25)
• InChIKey: UOXWUQIRWRQICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]pent-4-enamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.683973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.142663
• LogD (pH = 7.4): 4.142738
• Log P: 4.142739
• 摩尔折射率: 102.4881 cm^3
• 极化性: 39.604618 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.85
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5