3-{5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 762386
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCn1c(ncc1)CC)C2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-2-15-18-6-8-20(15)7-5-16(23)21-9-10-22-14(12-21)11-13(19-22)3-4-17(24)25/h6,8,11H,2-5,7,9-10,12H2,1H3,(H,24,25)
• InChIKey: HMQVSXGLVCPNKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8451679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1874299
• LogD (pH = 7.4): -1.5815303
• Log P: -1.2087266
• 摩尔折射率: 102.286 cm^3
• 极化性: 34.779613 Å^3
• 极化表面积: 93.25 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: -0.62
• LOG S: -2.5
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7