1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 756797
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-8-16(25-19-11)15-4-3-5-21(15)17(24)14-9-13-10-20(12(2)23)6-7-22(13)18-14/h8-9,15H,3-7,10H2,1-2H3
• InChIKey: SDHKQAQIGDZIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-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): -0.39233482
• LogD (pH = 7.4): -0.3923298
• Log P: -0.39232975
• 摩尔折射率: 101.9184 cm^3
• 极化性: 33.738724 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.11
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 2