5-{4-methyl-3-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 515259
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(c2cc(c3nnn[nH]3)ccc2C)ccn1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1cc2OCOc2cc1C)c1nnn[nH]1
• InChI: InChI=1S/C19H16N6O2/c1-11-3-4-13(18-21-23-24-22-18)8-15(11)25-6-5-20-19(25)14-9-17-16(7-12(14)2)26-10-27-17/h3-9H,10H2,1-2H3,(H,21,22,23,24)
• InChIKey: GVNVLQOAXOLHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-methyl-3-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-methyl-3-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{4-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2932754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1834915
• LogD (pH = 7.4): 2.0830996
• Log P: 2.270179
• 摩尔折射率: 132.3195 cm^3
• 极化性: 39.000477 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.4
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 3