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

• ChemBase编号: 694542
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c1(c2n(c3ccc(n4ncnc4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H16N8/c1-3-14(25-12-19-11-21-25)4-2-13(1)23-7-6-20-17(23)16-9-15-10-18-5-8-24(15)22-16/h1-4,6-7,9,11-12,18H,5,8,10H2
• InChIKey: WRJMIIFOODDAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 2-{1-[4-(1H-1,2,4-triazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0515392
• LogD (pH = 7.4): 0.71409094
• Log P: 1.2810148
• 摩尔折射率: 126.3317 cm^3
• 极化性: 36.928715 Å^3
• 极化表面积: 78.38 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: 0.42
• LOG S: -0.97
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 3