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

• ChemBase编号: 356798
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H18FN5O3/c1-11-3-2-4-14-20-16(17(19)24(11)14)18(27)22-7-8-23-13(10-22)9-12(21-23)5-6-15(25)26/h2-4,9H,5-8,10H2,1H3,(H,25,26)
• InChIKey: SVUWAECWDLEZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-fluoro-5-methylimidazo[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-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[(3-fluoro-5-methylimidazo[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: 3.6729023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3080499
• LogD (pH = 7.4): -2.7904198
• Log P: 0.40099457
• 摩尔折射率: 106.6661 cm^3
• 极化性: 34.94522 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: -0.52
• LOG S: -2.77
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4