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

• ChemBase编号: 554258
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)C(n1cccc1)C)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)C(n1cccc1)C
• InChI: InChI=1S/C18H25N5O3/c1-14(21-7-2-3-8-21)18(26)22-9-10-23-16(13-22)12-15(20-23)4-5-17(25)19-6-11-24/h2-3,7-8,12,14,24H,4-6,9-11,13H2,1H3,(H,19,25)
• InChIKey: SUZWLPQSYSYZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(1H-pyrrol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(pyrrol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(1H-pyrrol-1-yl)propanoyl]-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): -0.4524111
• LogD (pH = 7.4): -0.45236385
• Log P: -0.45236322
• 摩尔折射率: 107.8281 cm^3
• 极化性: 37.041172 Å^3
• 极化表面积: 92.39 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: -1.15
• LOG S: -2.15
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 7