N-[2-(dimethylamino)ethyl]-5-(2-hydroxy-2-methylpropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 652175
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(O)(C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C(O)(C)C)C
• InChI: InChI=1S/C15H25N5O3/c1-15(2,23)14(22)19-7-8-20-11(10-19)9-12(17-20)13(21)16-5-6-18(3)4/h9,23H,5-8,10H2,1-4H3,(H,16,21)
• InChIKey: WOXACABLFVWCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9067843
• LogD (pH = 7.4): -2.1582012
• Log P: -1.0190336
• 摩尔折射率: 98.2154 cm^3
• 极化性: 32.92357 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.57
• LOG S: -2.38
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5