N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-hydroxy-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 445876
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1n(c2c(c1CNC(=O)C(c1ccc(cc1)OC)O)cc(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1nn(c2c1cc(C)cc2)C)O
• InChI: InChI=1S/C19H21N3O3/c1-12-4-9-17-15(10-12)16(21-22(17)2)11-20-19(24)18(23)13-5-7-14(25-3)8-6-13/h4-10,18,23H,11H2,1-3H3,(H,20,24)
• InChIKey: KMTCLNVYCWJQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-hydroxy-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-hydroxy-2-(4-methoxyphenyl)acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-hydroxy-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.357493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9209956
• LogD (pH = 7.4): 1.9209974
• Log P: 1.9210021
• 摩尔折射率: 106.2486 cm^3
• 极化性: 37.61706 Å^3
• 极化表面积: 76.38 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: 2
• Log P: 2.43
• LOG S: -3.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5