N-(2-hydroxyethyl)-5-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 855527
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H24N4O4/c1-11(2)16-9-14(12(3)26-16)18(25)21-5-6-22-13(10-21)8-15(20-22)17(24)19-4-7-23/h8-9,11,23H,4-7,10H2,1-3H3,(H,19,24)
• InChIKey: DILHIKKFJVWMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3689747
• LogD (pH = 7.4): 0.36897555
• Log P: 0.36897567
• 摩尔折射率: 108.0581 cm^3
• 极化性: 35.685787 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5