1-[4-methyl-3-(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: 645486
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: c1(c2n(c3cc(n4nnnc4)ccc3C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1nn2c(c1)CNCC2)n1cnnn1
• InChI: InChI=1S/C17H17N9/c1-12-2-3-13(26-11-20-22-23-26)9-16(12)24-6-5-19-17(24)15-8-14-10-18-4-7-25(14)21-15/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3
• InChIKey: WXMROOJHJAGCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(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: 1-[4-methyl-3-(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-[2-methyl-5-(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): -0.8996301
• LogD (pH = 7.4): 0.8656447
• Log P: 1.4325616
• 摩尔折射率: 130.772 cm^3
• 极化性: 37.828793 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: 0.65
• LOG S: -1.28
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 3