5-benzyl-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 711667
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H26N4O3/c1-2-23(18-13-27-14-19(18)25)20(26)17-10-16-12-22(8-9-24(16)21-17)11-15-6-4-3-5-7-15/h3-7,10,18-19,25H,2,8-9,11-14H2,1H3/t18-,19-/m0/s1
• InChIKey: VQKZMPJBAZDEME-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.72576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5033159
• LogD (pH = 7.4): 1.0527067
• Log P: 1.0670344
• 摩尔折射率: 113.9808 cm^3
• 极化性: 39.298668 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5