3-(1-{[5-(3-hydroxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 407910
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c12n(nc(c1)CN1CCC(N3C(=O)OCC3)CC1)CCN(C(=O)CCO)C2
• Canonical SMILES: OCCC(=O)N1CCn2c(C1)cc(n2)CN1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H27N5O4/c24-9-3-17(25)21-6-7-23-16(13-21)11-14(19-23)12-20-4-1-15(2-5-20)22-8-10-27-18(22)26/h11,15,24H,1-10,12-13H2
• InChIKey: UJNQANCJAVZKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-hydroxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{[5-(3-hydroxypropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-(1-{[5-(3-hydroxypropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-piperidinyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.7711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8810267
• LogD (pH = 7.4): -1.6406276
• Log P: -1.5380268
• 摩尔折射率: 109.4828 cm^3
• 极化性: 37.913815 Å^3
• 极化表面积: 91.14 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: 1
• Log P: -1.94
• LOG S: -1.6
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5