2-[5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 703726
• 分子式: C20H17N9
• 平均质量: 383.40928
• 单一同位素质量: 383.16069159
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H17N9/c1-2-6-14(7-3-1)29-20(23-25-26-29)27-10-11-28-15(13-27)12-18(24-28)19-21-16-8-4-5-9-17(16)22-19/h1-9,12H,10-11,13H2,(H,21,22)
• InChIKey: NQJJZLUWDDKHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3871357
• LogD (pH = 7.4): 3.3998978
• Log P: 3.4006522
• 摩尔折射率: 131.9594 cm^3
• 极化性: 42.505997 Å^3
• 极化表面积: 93.34 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: 3.59
• LOG S: -5.06
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 3