2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 637474
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1[nH]c2c(n1)cc(c(c2)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O2/c1-12-8-16-17(9-13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-4-5-18-19(10-14)27-7-6-26-18/h4-5,8-11H,6-7H2,1-3H3,(H,22,23)
• InChIKey: CNNIVQQORCDFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.332738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.089266
• LogD (pH = 7.4): 4.2819667
• Log P: 4.2851853
• 摩尔折射率: 124.7775 cm^3
• 极化性: 42.322098 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.87
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 2