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

• ChemBase编号: 742375
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn2c(c1)CN(C1CCN(c3cc4c(OCO4)cc3)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c1-26-20(25)17-10-16-12-23(8-9-24(16)21-17)14-4-6-22(7-5-14)15-2-3-18-19(11-15)28-13-27-18/h2-3,10-11,14H,4-9,12-13H2,1H3
• InChIKey: GRWHRZUIWWKYPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6266648
• LogD (pH = 7.4): 1.7479509
• Log P: 1.821466
• 摩尔折射率: 114.7824 cm^3
• 极化性: 39.527405 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.97
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4