1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 700911
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-20(16(2)27-23-15)8-9-21(26)24-10-11-25-19(14-24)13-18(22-25)12-17-6-4-3-5-7-17/h3-7,13H,8-12,14H2,1-2H3
• InChIKey: QIWMAYVEOOTMIX-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}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 2-benzyl-5-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2576323
• LogD (pH = 7.4): 2.2579644
• Log P: 2.2579684
• 摩尔折射率: 115.5033 cm^3
• 极化性: 39.120895 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5