methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 359196
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nn2c(c1)CN(Cc1oc(cc1)C1OCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-23-18(22)15-10-13-11-20(7-8-21(13)19-15)12-14-5-6-17(25-14)16-4-2-3-9-24-16/h5-6,10,16H,2-4,7-9,11-12H2,1H3
• InChIKey: ITTWLOJQBYUTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]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): 1.5422469
• LogD (pH = 7.4): 1.7671629
• Log P: 1.770937
• 摩尔折射率: 103.3262 cm^3
• 极化性: 35.321396 Å^3
• 极化表面积: 69.73 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: 1.93
• LOG S: -2.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5