3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 593069
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)c1[nH]ccc1)C2
• Canonical SMILES: O=C(N1CCCC1)CCc1cc2n(n1)CCN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H23N5O2/c24-17(21-8-1-2-9-21)6-5-14-12-15-13-22(10-11-23(15)20-14)18(25)16-4-3-7-19-16/h3-4,7,12,19H,1-2,5-6,8-11,13H2
• InChIKey: OWEDGROBVMCWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-pyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.748582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1743248
• LogD (pH = 7.4): 0.17437194
• Log P: 0.17437273
• 摩尔折射率: 105.632 cm^3
• 极化性: 35.467213 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.56
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4