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

• ChemBase编号: 361412
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: c1(nn2c(c1)CN(C1CCN(S(=O)(=O)C)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-22-14(19)13-9-12-10-16(7-8-18(12)15-13)11-3-5-17(6-4-11)23(2,20)21/h9,11H,3-8,10H2,1-2H3
• InChIKey: ISMWVOZDNIFHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-methanesulfonylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(1-methanesulfonylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[1-(methylsulfonyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4942567
• LogD (pH = 7.4): -0.9835545
• Log P: -0.9709546
• 摩尔折射率: 96.3892 cm^3
• 极化性: 33.55387 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -1.84
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3