5-methyl-1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 760070
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: c1(c2n(c3ccc(n4nnnc4C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nnnn1c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N9/c1-12-20-22-23-26(12)14-4-2-13(3-5-14)24-8-7-19-17(24)16-10-15-11-18-6-9-25(15)21-16/h2-5,7-8,10,18H,6,9,11H2,1H3
• InChIKey: BUNXGZDZPOFQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2902514
• LogD (pH = 7.4): 0.47528237
• Log P: 1.042205
• 摩尔折射率: 130.1715 cm^3
• 极化性: 37.821796 Å^3
• 极化表面积: 91.27 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: 0.5
• LOG S: -1.15
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 3