N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 750648
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H28N4O2/c1-24(2,3)17-10-12-18(13-11-17)28-21-8-6-7-20(19(21)15-25-28)26-22(29)16-27-14-5-4-9-23(27)30/h4-5,9-15,20H,6-8,16H2,1-3H3,(H,26,29)
• InChIKey: FHHNIBYMVZDKTH-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]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.62594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2434084
• LogD (pH = 7.4): 3.2434878
• Log P: 3.2434893
• 摩尔折射率: 119.599 cm^3
• 极化性: 45.342518 Å^3
• 极化表面积: 67.23 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: 3.97
• LOG S: -5.54
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5