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

• ChemBase编号: 568463
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)c3ccncc3)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-27-19(26)17-12-16-13-23(10-11-24(16)21-17)15-4-8-22(9-5-15)18(25)14-2-6-20-7-3-14/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3
• InChIKey: NHXJKUIBICKKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(1-isonicotinoylpiperidin-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): -0.7964652
• LogD (pH = 7.4): 0.1276518
• Log P: 0.1705086
• 摩尔折射率: 111.3018 cm^3
• 极化性: 37.86151 Å^3
• 极化表面积: 80.56 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: -0.07
• LOG S: -3.14
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4