1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 616741
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C(n1ncnc1)C)C2
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-14(24-13-19-12-20-24)18(25)22-7-8-23-17(11-22)10-16(21-23)9-15-5-3-2-4-6-15/h2-6,10,12-14H,7-9,11H2,1H3
• InChIKey: GGNQEJSHTROVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-benzyl-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2677888
• LogD (pH = 7.4): 1.2682567
• Log P: 1.2682626
• 摩尔折射率: 117.0675 cm^3
• 极化性: 35.54492 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4