methyl 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 430074
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1nc(oc1C)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-17(20-18(26-13)14-6-4-3-5-7-14)12-22-8-9-23-15(11-22)10-16(21-23)19(24)25-2/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: JBYSWPGWTNPLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1230114
• LogD (pH = 7.4): 2.250579
• Log P: 2.252474
• 摩尔折射率: 118.117 cm^3
• 极化性: 37.270058 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 2.38
• LOG S: -2.79
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5