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

• ChemBase编号: 824405
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-24-16-5-3-13(17(10-16)25-2)11-20-7-8-21-15(12-20)9-14(19-21)4-6-18(22)23/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: JOBFRSHHMCFUIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7700372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61894363
• LogD (pH = 7.4): -1.7965574
• Log P: -0.5058006
• 摩尔折射率: 104.4364 cm^3
• 极化性: 35.905308 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.25
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7