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

• ChemBase编号: 772012
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(c2n(c3ccc(c4nc[nH]c4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C18H17N7/c1-3-14(4-2-13(1)17-11-20-12-22-17)24-7-6-21-18(24)16-9-15-10-19-5-8-25(15)23-16/h1-4,6-7,9,11-12,19H,5,8,10H2,(H,20,22)
• InChIKey: UGEBVQIKLWKEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0164636
• LogD (pH = 7.4): 1.2159169
• Log P: 1.7963216
• 摩尔折射率: 126.5149 cm^3
• 极化性: 38.54037 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.0
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3