3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 353583
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5O3/c23-15(24)6-5-11-9-12-10-21(7-8-22(12)20-11)17(25)16-18-13-3-1-2-4-14(13)19-16/h1-4,9H,5-8,10H2,(H,18,19)(H,23,24)
• InChIKey: DQVGWIWHGYMRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1H-1,3-benzodiazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(1H-benzimidazol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.808363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9210617
• LogD (pH = 7.4): -2.4908798
• Log P: 0.65379816
• 摩尔折射率: 100.2268 cm^3
• 极化性: 34.74522 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.9
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4