3-[5-(5-methoxy-1H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 516639
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-27-13-3-4-15-14(9-13)17(20-19-15)18(26)22-6-7-23-12(10-22)8-11(21-23)2-5-16(24)25/h3-4,8-9H,2,5-7,10H2,1H3,(H,19,20)(H,24,25)
• InChIKey: GGFMCIOTGMYUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7259216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0998721
• LogD (pH = 7.4): -2.6181328
• Log P: 0.67952144
• 摩尔折射率: 107.9454 cm^3
• 极化性: 37.278923 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.27
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5