3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 327669
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-24-16-4-2-12(8-15(16)21)10-19-6-7-20-14(11-19)9-13(18-20)3-5-17(22)23/h2,4,8-9,21H,3,5-7,10-11H2,1H3,(H,22,23)
• InChIKey: NIWHLCYHGNFVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-[5-(3-hydroxy-4-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8002982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.69993496
• LogD (pH = 7.4): -1.9336233
• Log P: -0.56944
• 摩尔折射率: 99.9541 cm^3
• 极化性: 34.00254 Å^3
• 极化表面积: 87.82 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.52
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6