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

• ChemBase编号: 464649
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)CC(C)C)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C16H26N4O3/c1-12(2)9-16(23)19-6-7-20-14(11-19)10-13(18-20)3-4-15(22)17-5-8-21/h10,12,21H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: GGVWHWRDFUDOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56718683
• LogD (pH = 7.4): -0.5671395
• Log P: -0.56713885
• 摩尔折射率: 97.9563 cm^3
• 极化性: 33.423763 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.97
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7