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

• ChemBase编号: 497933
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(n3ncnc3)cccc2)ccn1
• Canonical SMILES: c1ccc(c(c1)Cn1ccnc1c1nn2c(c1)CNCC2)n1cncn1
• InChI: InChI=1S/C18H18N8/c1-2-4-17(26-13-20-12-22-26)14(3-1)11-24-7-6-21-18(24)16-9-15-10-19-5-8-25(15)23-16/h1-4,6-7,9,12-13,19H,5,8,10-11H2
• InChIKey: AMKKILVDXQXGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]phenyl}-1,2,4-triazole
• 别名: 2-{1-[2-(1H-1,2,4-triazol-1-yl)benzyl]-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): -1.0275476
• LogD (pH = 7.4): 0.7793847
• Log P: 1.3475295
• 摩尔折射率: 120.8474 cm^3
• 极化性: 38.01426 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.41
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4