4-{2-[(3-hydroxypiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 652477
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CN1CC(O)CCC1)CCN(c1c(c(ncc1)OC)C#N)C2
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCn2c(C1)cc(n2)CN1CCCC(C1)O
• InChI: InChI=1S/C19H24N6O2/c1-27-19-17(10-20)18(4-5-21-19)24-7-8-25-15(12-24)9-14(22-25)11-23-6-2-3-16(26)13-23/h4-5,9,16,26H,2-3,6-8,11-13H2,1H3
• InChIKey: ZSJJSTPYBWRPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-hydroxypiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{2-[(3-hydroxypiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-[(3-hydroxy-1-piperidinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.88576
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6670392
• LogD (pH = 7.4): 0.7066347
• Log P: 0.85564023
• 摩尔折射率: 113.7765 cm^3
• 极化性: 38.524857 Å^3
• 极化表面积: 90.44 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: 1
• Log P: 0.27
• LOG S: -1.37
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4