5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 391101
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1occc1)/C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C17H22N4O3/c1-13(9-15-3-2-8-24-15)11-20-5-6-21-14(12-20)10-16(19-21)17(23)18-4-7-22/h2-3,8-10,22H,4-7,11-12H2,1H3,(H,18,23)/b13-9+
• InChIKey: BXQWOJFEQVXGIV-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23648673
• LogD (pH = 7.4): 0.49452218
• Log P: 0.4990402
• 摩尔折射率: 102.9121 cm^3
• 极化性: 34.211327 Å^3
• 极化表面积: 83.53 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: 0.76
• LOG S: -2.26
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6