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

• ChemBase编号: 421982
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C(C)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C16H23N5O4/c1-10(2)12-8-14(25-19-12)16(24)20-4-5-21-11(9-20)7-13(18-21)15(23)17-3-6-22/h7,10,14,22H,3-6,8-9H2,1-2H3,(H,17,23)
• InChIKey: KSIIEXZXHKSKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32568637
• LogD (pH = 7.4): -0.32322425
• Log P: -0.32319266
• 摩尔折射率: 100.6059 cm^3
• 极化性: 33.998802 Å^3
• 极化表面积: 109.05 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: 2
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 5