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

• ChemBase编号: 532889
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H20N4O2/c1-12-4-6-16-19(13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-5-7-17-18(10-14)27-9-8-26-17/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
• InChIKey: BMKDFUVSDHAXFL-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]-4,5-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-4,5-dimethyl-1H-1,3-benzodiazole
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole

理论计算性质

JChem

• 极化性: 42.322563 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
• Acid pKa: 11.592107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.053233
• LogD (pH = 7.4): 4.281213
• Log P: 4.2851853
• 摩尔折射率: 124.7775 cm^3

Provided by Chembridge

• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.87