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

• ChemBase编号: 773919
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-20(14-28-19-7-5-15-3-1-2-4-16(15)11-19)23-9-10-24-18(13-23)12-17(22-24)6-8-21(26)27/h1-5,7,11-12H,6,8-10,13-14H2,(H,26,27)
• InChIKey: QZZPDRQWSZYHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11776645
• LogD (pH = 7.4): -1.4625963
• Log P: 1.7804863
• 摩尔折射率: 113.5809 cm^3
• 极化性: 40.62453 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6