methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 335086
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nn2c(c1)CN(CCn1c(=O)oc3c1cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H18N4O4/c1-24-16(22)13-10-12-11-19(7-9-21(12)18-13)6-8-20-14-4-2-3-5-15(14)25-17(20)23/h2-5,10H,6-9,11H2,1H3
• InChIKey: TXQDSZRUZXVONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-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): 0.9509456
• LogD (pH = 7.4): 1.2976525
• Log P: 1.3044739
• 摩尔折射率: 100.477 cm^3
• 极化性: 34.129463 Å^3
• 极化表面积: 76.9 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: 1.64
• LOG S: -2.09
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5