(3S)-1-{[5-(2-phenylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 691827
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)O)CCN(C(=O)c1c(c3ccccc3)cccc1)C2
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c29-21-10-11-26(17-21)15-19-14-20-16-27(12-13-28(20)25-19)24(30)23-9-5-4-8-22(23)18-6-2-1-3-7-18/h1-9,14,21,29H,10-13,15-17H2/t21-/m0/s1
• InChIKey: FELUIKJYDFUGOE-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[5-(2-phenylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[5-(2-phenylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[5-(2-biphenylylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55727434
• LogD (pH = 7.4): 1.9444578
• Log P: 2.1002414
• 摩尔折射率: 128.3699 cm^3
• 极化性: 45.93773 Å^3
• 极化表面积: 61.6 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: 0.01
• LOG S: -3.45
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4