5-(5-oxopyrrolidine-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 734574
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)C1NC(=O)CC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16-7-6-14(20-16)18(26)22-8-9-23-13(11-22)10-15(21-23)17(25)19-12-4-2-1-3-5-12/h1-5,10,14H,6-9,11H2,(H,19,25)(H,20,24)
• InChIKey: AONYBXKXTHOCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.810343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12928195
• LogD (pH = 7.4): 0.12913455
• Log P: 0.1292843
• 摩尔折射率: 106.2894 cm^3
• 极化性: 35.503002 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -2.58
• LOG S: -0.88
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3