5-(2,5-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 830646
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccc(c1)C)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H22N4O3/c1-12-3-4-13(2)15(9-12)18(25)21-6-7-22-14(11-21)10-16(20-22)17(24)19-5-8-23/h3-4,9-10,23H,5-8,11H2,1-2H3,(H,19,24)
• InChIKey: IWPKPKWRVOJNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2,5-dimethylbenzoyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2,5-dimethylbenzoyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96895397
• LogD (pH = 7.4): 0.9689549
• Log P: 0.96895504
• 摩尔折射率: 106.3321 cm^3
• 极化性: 35.071655 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4