5-tert-butyl-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 665634
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C(C)(C)C)c(n(c(c1)C)n1cnnc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)c1nc2c([nH]1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H22N6/c1-12-8-15(13(2)25(12)24-10-20-21-11-24)18-22-16-7-6-14(19(3,4)5)9-17(16)23-18/h6-11H,1-5H3,(H,22,23)
• InChIKey: LFBJKMBEQNTLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-tert-butyl-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.5076885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.113131
• LogD (pH = 7.4): 2.3021274
• Log P: 2.3052537
• 摩尔折射率: 114.2446 cm^3
• 极化性: 38.969837 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.15
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3