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

• ChemBase编号: 462649
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)16-9-15(12(3)25-16)18(24)20-6-7-21-14(10-20)8-13(19-21)4-5-17(22)23/h8-9,11H,4-7,10H2,1-3H3,(H,22,23)
• InChIKey: XDADDPIEKOHDIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7618232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18910299
• LogD (pH = 7.4): -1.7266483
• Log P: 1.555144
• 摩尔折射率: 103.6475 cm^3
• 极化性: 34.551346 Å^3
• 极化表面积: 88.57 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: 1.19
• LOG S: -2.73
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5