2-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 749503
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c(n(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)c1nc2c([nH]1)ccc(c2)n1cnnn1
• InChI: InChI=1S/C19H16N8O/c1-12-16(10-21-27(12)13-3-6-15(28-2)7-4-13)19-22-17-8-5-14(9-18(17)23-19)26-11-20-24-25-26/h3-11H,1-2H3,(H,22,23)
• InChIKey: PHBNLWLASQIWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3966947
• LogD (pH = 7.4): 2.4486692
• Log P: 2.449407
• 摩尔折射率: 116.9796 cm^3
• 极化性: 41.612568 Å^3
• 极化表面积: 99.33 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4