N-[2-(2-ethoxyphenyl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 530049
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C18H24N4O2/c1-3-24-17-7-5-4-6-14(17)8-9-19-18(23)16-12-15-13-21(2)10-11-22(15)20-16/h4-7,12H,3,8-11,13H2,1-2H3,(H,19,23)
• InChIKey: ZCNNEXOFNIABNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2750418
• LogD (pH = 7.4): 1.75219
• Log P: 1.7634165
• 摩尔折射率: 105.5951 cm^3
• 极化性: 35.696064 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6