N-(2-hydroxyethyl)-3-[5-(5-methoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 320581
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)c1oc(cc1)OC)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C17H22N4O5/c1-25-16-5-3-14(26-16)17(24)20-7-8-21-13(11-20)10-12(19-21)2-4-15(23)18-6-9-22/h3,5,10,22H,2,4,6-9,11H2,1H3,(H,18,23)
• InChIKey: XDQBCXBKNIYRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(5-methoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(5-methoxyfuran-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(5-methoxy-2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.926231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1532695
• LogD (pH = 7.4): -1.1532223
• Log P: -1.1532216
• 摩尔折射率: 102.9577 cm^3
• 极化性: 34.93214 Å^3
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.25
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 7