5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 578740
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H19ClN4O4/c18-13-7-16-15(25-10-26-16)5-11(13)8-21-2-3-22-12(9-21)6-14(20-22)17(24)19-1-4-23/h5-7,23H,1-4,8-10H2,(H,19,24)
• InChIKey: UKQSHFQDWXOEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.770309
• LogD (pH = 7.4): 0.8122331
• Log P: 0.81279474
• 摩尔折射率: 106.4923 cm^3
• 极化性: 36.41088 Å^3
• 极化表面积: 88.85 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: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.89
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5