2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 820502
• 分子式: C19H16N8
• 平均质量: 356.38394
• 单一同位素质量: 356.14979255
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nc2c([nH]1)ccc(n1nnnc1)c2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1[nH]c2c(n1)cc(cc2)n1cnnn1
• InChI: InChI=1S/C19H16N8/c1-12-8-13(2)18(17(9-12)26-7-3-6-21-26)19-22-15-5-4-14(10-16(15)23-19)27-11-20-24-25-27/h3-11H,1-2H3,(H,22,23)
• InChIKey: ZZAFFYHQUOTXNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.87619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3427074
• LogD (pH = 7.4): 3.433053
• Log P: 3.4343598
• 摩尔折射率: 115.4491 cm^3
• 极化性: 40.880215 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.14
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 3