methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 355445
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cc(c(cc1)O)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H16ClN3O4/c1-24-16(23)13-8-11-9-19(4-5-20(11)18-13)15(22)7-10-2-3-14(21)12(17)6-10/h2-3,6,8,21H,4-5,7,9H2,1H3
• InChIKey: LQSRBJOQZRSFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(3-chloro-4-hydroxyphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6404319
• LogD (pH = 7.4): 1.5313243
• Log P: 1.6420196
• 摩尔折射率: 98.8447 cm^3
• 极化性: 33.453224 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.47
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4