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

• ChemBase编号: 686584
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(onc2C)nc(cc1C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H19N5O4/c1-10-7-14(16-11(2)21-27-17(16)19-10)18(26)22-5-6-23-13(9-22)8-12(20-23)3-4-15(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
• InChIKey: GJMDZQLEKPPXEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7421205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8393734
• LogD (pH = 7.4): -3.3661518
• Log P: -0.07576624
• 摩尔折射率: 106.5875 cm^3
• 极化性: 35.977467 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.17
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4