N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 520083
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1cnccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-24(2,3)18-9-11-19(12-10-18)28-22-8-4-7-21(20(22)16-26-28)27-23(29)14-17-6-5-13-25-15-17/h5-6,9-13,15-16,21H,4,7-8,14H2,1-3H3,(H,27,29)
• InChIKey: KKTMSUUVVVYFIE-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.922881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8371665
• LogD (pH = 7.4): 3.9171417
• Log P: 3.9182897
• 摩尔折射率: 115.7811 cm^3
• 极化性: 44.847263 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5