5-(1H-1,3-benzodiazole-5-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 443694
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nc[nH]c3cc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H18N6O3/c24-6-3-18-16(25)15-8-12-9-22(4-5-23(12)21-15)17(26)11-1-2-13-14(7-11)20-10-19-13/h1-2,7-8,10,24H,3-6,9H2,(H,18,25)(H,19,20)
• InChIKey: HGXLUPIUQPIHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86561024
• LogD (pH = 7.4): -0.77300745
• Log P: -0.7716296
• 摩尔折射率: 105.1602 cm^3
• 极化性: 35.861 Å^3
• 极化表面积: 116.14 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: 5
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 4