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

• ChemBase编号: 400594
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O/c1-12-16(22-17(21-12)13-5-3-2-4-6-13)18(25)20-10-14-9-15-11-19-7-8-24(15)23-14/h2-6,9,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: KUFPWSDUFHIHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.610043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0213072
• LogD (pH = 7.4): 0.6523833
• Log P: 0.98262286
• 摩尔折射率: 117.0175 cm^3
• 极化性: 36.491146 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.59
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4