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

• ChemBase编号: 550924
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)c1cc(O)ccc1)C2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c25-18-5-3-4-15(12-18)20(27)23-10-11-24-17(14-23)13-16(21-24)6-7-19(26)22-8-1-2-9-22/h3-5,12-13,25H,1-2,6-11,14H2
• InChIKey: LPOQMFASORVNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-hydroxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(3-hydroxybenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.816742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8706662
• LogD (pH = 7.4): 0.85470426
• Log P: 0.87092215
• 摩尔折射率: 112.9766 cm^3
• 极化性: 38.35574 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4