3-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 746443
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NCCO)CC2)ncoc1CC
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1ncoc1CC
• InChI: InChI=1S/C17H23N5O4/c1-2-14-16(19-11-26-14)17(25)21-6-7-22-13(10-21)9-12(20-22)3-4-15(24)18-5-8-23/h9,11,23H,2-8,10H2,1H3,(H,18,24)
• InChIKey: FWASSGDMDJUOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.911487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0953104
• LogD (pH = 7.4): -1.0952632
• Log P: -1.0952626
• 摩尔折射率: 104.8614 cm^3
• 极化性: 35.121616 Å^3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.85
• LOG S: -0.71
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7