5-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 646135
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(C2Cc3c([nH]nc3)CC2)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-23-16-5-3-4-14(17(16)24-2)18-19-8-9-22(18)13-6-7-15-12(10-13)11-20-21-15/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,20,21)
• InChIKey: DKDGJFUUMIFUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[2-(2,3-dimethoxyphenyl)imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 5-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.3395815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0104058
• LogD (pH = 7.4): 2.4039173
• Log P: 2.4135158
• 摩尔折射率: 102.6048 cm^3
• 极化性: 35.248436 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4