3-(2,6-dimethoxyphenyl)-5-methyl-1H-indazole

• ChemBase编号: 694592
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c1(n[nH]c2c1cc(cc2)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n[nH]c2c1cc(C)cc2)OC
• InChI: InChI=1S/C16H16N2O2/c1-10-7-8-12-11(9-10)16(18-17-12)15-13(19-2)5-4-6-14(15)20-3/h4-9H,1-3H3,(H,17,18)
• InChIKey: JPSRSXGKADYESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxyphenyl)-5-methyl-1H-indazole
• IUPAC传统名: 3-(2,6-dimethoxyphenyl)-5-methyl-1H-indazole
• 别名: 3-(2,6-dimethoxyphenyl)-5-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.466718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5274546
• LogD (pH = 7.4): 3.5274584
• Log P: 3.5274622
• 摩尔折射率: 78.8049 cm^3
• 极化性: 32.469513 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.82
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 3