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

• ChemBase编号: 851391
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)Cc1sccc1)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H22N4O3S/c22-8-5-18-16(23)4-3-13-10-14-12-20(6-7-21(14)19-13)17(24)11-15-2-1-9-25-15/h1-2,9-10,22H,3-8,11-12H2,(H,18,23)
• InChIKey: XRBKENCRLPWAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(2-thienylacetyl)-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): -0.25208917
• LogD (pH = 7.4): -0.2520419
• Log P: -0.25204128
• 摩尔折射率: 105.7916 cm^3
• 极化性: 36.177147 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: -1.05
• LOG S: -2.26
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7