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

• ChemBase编号: 771860
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CCC(=O)NC(c1ccccc1)C)CC2
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-15(16-5-3-2-4-6-16)21-19(25)9-10-23-11-12-24-18(14-23)13-17(22-24)7-8-20(26)27/h2-6,13,15H,7-12,14H2,1H3,(H,21,25)(H,26,27)
• InChIKey: VUFFPBJKEYTTSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.779074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3832079
• LogD (pH = 7.4): -1.5637829
• Log P: -1.3855437
• 摩尔折射率: 113.4317 cm^3
• 极化性: 39.429157 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8