N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide

• ChemBase编号: 680412
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c2c(cn1)C(NC(=O)CO)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: OCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-12(2)8-13(7-11)20-16-5-3-4-15(14(16)9-18-20)19-17(22)10-21/h6-9,15,21H,3-5,10H2,1-2H3,(H,19,22)
• InChIKey: IISZTMINXODXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxyacetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.29842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9660798
• LogD (pH = 7.4): 1.9661591
• Log P: 1.9661607
• 摩尔折射率: 86.3348 cm^3
• 极化性: 32.996113 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3