3,4-diethoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 757305
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N4O3/c1-3-24-16-6-5-13(9-17(16)25-4-2)18(23)20-11-14-10-15-12-19-7-8-22(15)21-14/h5-6,9-10,19H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: OWJPAMRCQZZVTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.108459
• LogD (pH = 7.4): 0.55986464
• Log P: 0.98646563
• 摩尔折射率: 106.607 cm^3
• 极化性: 36.375675 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7