5-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 592399
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(nn2c(c1)CN(Cc1c(c(c(cc1)OC)O)Cl)CC2)C(=O)O
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H16ClN3O4/c1-23-12-3-2-9(13(16)14(12)20)7-18-4-5-19-10(8-18)6-11(17-19)15(21)22/h2-3,6,20H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: RYRNUWLYDMMNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9203198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35003626
• LogD (pH = 7.4): -1.4850799
• Log P: 0.35644856
• 摩尔折射率: 96.1583 cm^3
• 极化性: 32.27949 Å^3
• 极化表面积: 87.82 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4