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

• ChemBase编号: 860325
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)COC
• Canonical SMILES: COCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)14-8-10-15(11-9-14)23-18-7-5-6-17(16(18)12-21-23)22-19(24)13-25-4/h8-12,17H,5-7,13H2,1-4H3,(H,22,24)
• InChIKey: BBIOYLJMWJPEFZ-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-methoxyacetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.223241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.12742
• LogD (pH = 7.4): 3.127499
• Log P: 3.1275008
• 摩尔折射率: 99.6695 cm^3
• 极化性: 38.670403 Å^3
• 极化表面积: 56.15 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: 3.46
• LOG S: -4.86
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4