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

• ChemBase编号: 667878
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CC=C
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O/c1-5-7-20(25)23-18-8-6-9-19-17(18)14-22-24(19)16-12-10-15(11-13-16)21(2,3)4/h5,10-14,18H,1,6-9H2,2-4H3,(H,23,25)
• InChIKey: FOAKLBWCSYPGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.178147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1426578
• LogD (pH = 7.4): 4.142738
• Log P: 4.142739
• 摩尔折射率: 102.4881 cm^3
• 极化性: 39.60124 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: 4.35
• LOG S: -5.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5