N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 571845
• 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)NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nn3c(c2)CN(CC3)C)ccc1O
• InChI: InChI=1S/C17H22N4O3/c1-20-7-8-21-13(11-20)10-14(19-21)17(23)18-6-5-12-3-4-15(22)16(9-12)24-2/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,18,23)
• InChIKey: QHFIQYCEWBIXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.945105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61465436
• LogD (pH = 7.4): 1.09059
• Log P: 1.1030432
• 摩尔折射率: 102.8274 cm^3
• 极化性: 34.48192 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.65
• LOG S: -2.17
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5