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

• ChemBase编号: 469447
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c3c(oc1)cc(cc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1coc2c1ccc(c2)C
• InChI: InChI=1S/C19H19N3O4/c1-12-3-4-15-13(11-26-17(15)7-12)8-18(23)21-5-6-22-14(10-21)9-16(20-22)19(24)25-2/h3-4,7,9,11H,5-6,8,10H2,1-2H3
• InChIKey: TXUFKAOYCWFDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0140848
• LogD (pH = 7.4): 2.014085
• Log P: 2.014085
• 摩尔折射率: 105.9413 cm^3
• 极化性: 36.996758 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.97
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4