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

• ChemBase编号: 506954
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N8/c1-12-21-17(23-22-12)13-2-4-14(5-3-13)25-8-7-20-18(25)16-10-15-11-19-6-9-26(15)24-16/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,21,22,23)
• InChIKey: YVHTYWMYHDJOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.739644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3837948
• LogD (pH = 7.4): 0.3674398
• Log P: 0.95062923
• 摩尔折射率: 141.5092 cm^3
• 极化性: 38.706657 Å^3
• 极化表面积: 89.24 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: 2
• Log P: -0.29
• LOG S: -1.78
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 3