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

• ChemBase编号: 841171
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NCCO)CC2)c(occ1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H22N4O4/c1-12-15(4-9-25-12)17(24)20-6-7-21-14(11-20)10-13(19-21)2-3-16(23)18-5-8-22/h4,9-10,22H,2-3,5-8,11H2,1H3,(H,18,23)
• InChIKey: KJNRYWBPZOXGHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9626665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8053291
• LogD (pH = 7.4): -0.8052818
• Log P: -0.8052812
• 摩尔折射率: 102.5134 cm^3
• 极化性: 34.127434 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.76
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6