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

• ChemBase编号: 705657
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C17H22N4O3/c1-20-6-7-21-13(11-20)8-15(19-21)17(22)18-10-12-4-5-14(23-2)9-16(12)24-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,22)
• InChIKey: PLVGJHOHWOFLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47197148
• LogD (pH = 7.4): 0.9490522
• Log P: 0.96027607
• 摩尔折射率: 102.5547 cm^3
• 极化性: 34.548714 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5