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

• ChemBase编号: 372585
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nn[nH]c3cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)nn[nH]2)NC1CC1
• InChI: InChI=1S/C17H17N7O2/c25-16(18-11-2-3-11)15-8-12-9-23(5-6-24(12)21-15)17(26)10-1-4-13-14(7-10)20-22-19-13/h1,4,7-8,11H,2-3,5-6,9H2,(H,18,25)(H,19,20,22)
• InChIKey: GXUUDTNYINHBHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.203726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4249759
• LogD (pH = 7.4): 0.36409616
• Log P: 0.42581517
• 摩尔折射率: 105.1687 cm^3
• 极化性: 35.47968 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.25
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 3