3-{5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 719726
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(cc3c(c1)CCC3)OCC)CC2
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-2-27-20-11-16-5-3-4-15(16)10-17(20)13-23-8-9-24-19(14-23)12-18(22-24)6-7-21(25)26/h10-12H,2-9,13-14H2,1H3,(H,25,26)
• InChIKey: GQYNKSPXXUCVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.768584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74520063
• LogD (pH = 7.4): -0.25682002
• Log P: 0.8029798
• 摩尔折射率: 115.603 cm^3
• 极化性: 39.845367 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.01
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7