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

• ChemBase编号: 642046
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: n1nc2c(n1C)ncc(C(=O)N1Cc3n(nc(c3)CCC(=O)O)CC1)c2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C16H17N7O3/c1-21-15-13(18-20-21)6-10(8-17-15)16(26)22-4-5-23-12(9-22)7-11(19-23)2-3-14(24)25/h6-8H,2-5,9H2,1H3,(H,24,25)
• InChIKey: UXCXLYWRGDOOKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7853136
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9915497
• LogD (pH = 7.4): -3.5415432
• Log P: -0.27021745
• 摩尔折射率: 112.8509 cm^3
• 极化性: 34.165894 Å^3
• 极化表面积: 119.03 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: -1.8
• LOG S: -1.56
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4