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

• ChemBase编号: 530907
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(C(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-16(22)6-5-13-9-14-11-19(7-8-20(14)18-13)10-12-3-1-2-4-15(12)17(23)24/h1-4,9H,5-8,10-11H2,(H,21,22)(H,23,24)
• InChIKey: CKDOFYMNPGYTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzoic acid
• 别名: 2-{[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4186752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6723318
• LogD (pH = 7.4): -4.7549596
• Log P: -1.5396848
• 摩尔折射率: 98.7662 cm^3
• 极化性: 33.216816 Å^3
• 极化表面积: 95.66 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -4.1
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6