methyl 5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 683076
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C15H18N4O5/c1-9-11(8-22-2)13(17-24-9)14(20)18-4-5-19-10(7-18)6-12(16-19)15(21)23-3/h6H,4-5,7-8H2,1-3H3
• InChIKey: OBBSALRMJCBORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18710847
• LogD (pH = 7.4): 0.18710867
• Log P: 0.18710867
• 摩尔折射率: 95.7944 cm^3
• 极化性: 31.119623 Å^3
• 极化表面积: 99.69 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: 7
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.94
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5