N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxy-2-methylpropanamide

• ChemBase编号: 421017
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C(O)(C)C
• Canonical SMILES: O=C(C(O)(C)C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-20(2,3)14-9-11-15(12-10-14)24-18-8-6-7-17(16(18)13-22-24)23-19(25)21(4,5)26/h9-13,17,26H,6-8H2,1-5H3,(H,23,25)
• InChIKey: MOMVQHCFJDZPLL-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-hydroxy-2-methylpropanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxy-2-methylpropanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.902159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4858234
• LogD (pH = 7.4): 3.485902
• Log P: 3.4859042
• 摩尔折射率: 104.1255 cm^3
• 极化性: 40.44025 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4