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

• ChemBase编号: 524354
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H16ClN5O3/c18-11-1-3-15-19-14(10-22(15)8-11)17(26)21-5-6-23-13(9-21)7-12(20-23)2-4-16(24)25/h1,3,7-8,10H,2,4-6,9H2,(H,24,25)
• InChIKey: OSECPYCNOPNLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0114403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.869798
• LogD (pH = 7.4): -2.3878613
• Log P: 0.29808292
• 摩尔折射率: 106.1503 cm^3
• 极化性: 35.373978 Å^3
• 极化表面积: 92.73 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: 1
• Log P: -0.22
• LOG S: -3.05
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4