2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 407323
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C18H20N4O4/c23-16(24)5-4-12-9-13-10-21(6-7-22(13)20-12)17-14(18(25)26)8-11-2-1-3-15(11)19-17/h8-9H,1-7,10H2,(H,23,24)(H,25,26)
• InChIKey: BGEJWVKKNOZGMQ-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]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6353657
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9655637
• LogD (pH = 7.4): -3.9016273
• Log P: -0.27960542
• 摩尔折射率: 105.2661 cm^3
• 极化性: 34.794884 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -1.68
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5