3-{5-[(2S)-2-hydroxy-2-phenylacetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 667289
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)[C@H](c1ccccc1)O)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C19H24N4O4/c24-11-8-20-17(25)7-6-15-12-16-13-22(9-10-23(16)21-15)19(27)18(26)14-4-2-1-3-5-14/h1-5,12,18,24,26H,6-11,13H2,(H,20,25)/t18-/m0/s1
• InChIKey: HXSQQTPYSCYXBA-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448044
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.88012904
• LogD (pH = 7.4): -0.8800856
• Log P: -0.8800811
• 摩尔折射率: 110.2399 cm^3
• 极化性: 38.1111 Å^3
• 极化表面积: 107.69 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7