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

• ChemBase编号: 427209
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CC1C=CCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC1C=CCC1
• InChI: InChI=1S/C16H21N3O3/c20-15(9-12-3-1-2-4-12)18-7-8-19-14(11-18)10-13(17-19)5-6-16(21)22/h1,3,10,12H,2,4-9,11H2,(H,21,22)
• InChIKey: ODHKPPSZHVHYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(cyclopent-2-en-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(cyclopent-2-en-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-[5-(2-cyclopenten-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.845362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8929996
• LogD (pH = 7.4): -2.4733627
• Log P: 0.7697195
• 摩尔折射率: 93.4615 cm^3
• 极化性: 31.132153 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.86
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5