1,4-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-indazole

• ChemBase编号: 339601
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(c2c(n1C)cccc2C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nn(c2c1c(C)ccc2)C
• InChI: InChI=1S/C18H20N2O3/c1-11-7-6-8-13-16(11)17(19-20(13)2)12-9-14(21-3)18(23-5)15(10-12)22-4/h6-10H,1-5H3
• InChIKey: UIHBEGLUOZHSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-indazole
• IUPAC传统名: 1,4-dimethyl-3-(3,4,5-trimethoxyphenyl)indazole
• 别名: 1,4-dimethyl-3-(3,4,5-trimethoxyphenyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.493438
• LogD (pH = 7.4): 3.4934666
• Log P: 3.493467
• 摩尔折射率: 100.4841 cm^3
• 极化性: 36.70336 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 3.34
• LOG S: -4.33
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4