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

• ChemBase编号: 677430
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)18-10-15(21-27-18)17-5-4-6-23(17)19(26)16-9-14-11-22(13(3)25)7-8-24(14)20-16/h9-10,12,17H,4-8,11H2,1-3H3
• InChIKey: UHMZTZLGLSOUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[5-(propan-2-yl)-1,2-oxazol-3-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-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-acetyl-2-{[2-(5-isopropylisoxazol-3-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): 0.87701494
• LogD (pH = 7.4): 0.8770166
• Log P: 0.8770166
• 摩尔折射率: 111.1476 cm^3
• 极化性: 37.397488 Å^3
• 极化表面积: 84.47 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: 0
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3