3-(5-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 477048
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc3c(oc4c3cccc4)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C22H21N3O3/c26-22(27)8-6-16-12-17-14-24(9-10-25(17)23-16)13-15-5-7-21-19(11-15)18-3-1-2-4-20(18)28-21/h1-5,7,11-12H,6,8-10,13-14H2,(H,26,27)
• InChIKey: FWXWSNWDVXJEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-[5-(dibenzo[b,d]furan-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7895663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33032116
• LogD (pH = 7.4): -0.09820188
• Log P: 0.32367802
• 摩尔折射率: 116.6788 cm^3
• 极化性: 42.749214 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -7.45
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5