5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 733423
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)c(onc1CC)C
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1c(CC)noc1C
• InChI: InChI=1S/C16H21N5O4/c1-3-12-14(10(2)25-19-12)16(24)20-5-6-21-11(9-20)8-13(18-21)15(23)17-4-7-22/h8,22H,3-7,9H2,1-2H3,(H,17,23)
• InChIKey: CGLSSABKJZWKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6618829
• LogD (pH = 7.4): -0.6618752
• Log P: -0.661875
• 摩尔折射率: 102.0598 cm^3
• 极化性: 33.03029 Å^3
• 极化表面积: 113.49 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.54
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 5