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

• ChemBase编号: 707644
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H19N5O4/c22-14-4-1-11(17-18-14)2-5-15(23)20-7-8-21-13(10-20)9-12(19-21)3-6-16(24)25/h1,4,9H,2-3,5-8,10H2,(H,18,22)(H,24,25)
• InChIKey: RJWVPFQLIYTPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• 摩尔折射率: 99.8556 cm^3
• 极化性: 33.165913 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8453548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6373053
• LogD (pH = 7.4): -4.2179685
• Log P: -0.9745831

Provided by Chembridge

• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.5