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

• ChemBase编号: 425596
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(c3c(o1)ccc(c3)C)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-3-5-18-17(9-13)14(2)19(26-18)12-22-7-8-23-16(11-22)10-15(21-23)4-6-20(24)25/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: KOZJAKPQSCBNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6731896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29369164
• LogD (pH = 7.4): -0.26836985
• Log P: 0.2974889
• 摩尔折射率: 110.311 cm^3
• 极化性: 38.742275 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: 2.2
• LOG S: -5.73
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5