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

• ChemBase编号: 412977
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CCC(=O)NC1CCCCCC1)CC2
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H30N4O3/c24-18(20-15-5-3-1-2-4-6-15)9-10-22-11-12-23-17(14-22)13-16(21-23)7-8-19(25)26/h13,15H,1-12,14H2,(H,20,24)(H,25,26)
• InChIKey: HEKDXYBUWZTSAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7790773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2802559
• LogD (pH = 7.4): -1.4615161
• Log P: -1.2826256
• 摩尔折射率: 110.0155 cm^3
• 极化性: 38.33292 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7