2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 715220
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C11H14N6O2/c18-10(9-6-14-11(19)15-9)13-4-7-3-8-5-12-1-2-17(8)16-7/h3,6,12H,1-2,4-5H2,(H,13,18)(H2,14,15,19)
• InChIKey: JJYWWIJCQIFOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-dihydroimidazole-4-carboxamide
• 别名: 2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.142813
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.8772218
• LogD (pH = 7.4): -2.2161682
• Log P: -1.9630983
• 摩尔折射率: 78.5191 cm^3
• 极化性: 25.260078 Å^3
• 极化表面积: 100.08 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: 4
• Log P: -1.23
• LOG S: -1.37
• 极化表面积: 107.6 Å^2
• 可自由旋转的化学键: 3