N-cyclopropyl-3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 468972
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)NC3CC3)CC2)onc1c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-18(21-15-6-7-15)9-8-16-12-17-13-25(10-11-26(17)23-16)20-22-19(24-28-20)14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2,(H,21,27)
• InChIKey: QOYPUWQLKRNJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.839189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.685241
• LogD (pH = 7.4): 2.6852894
• Log P: 2.68529
• 摩尔折射率: 126.8265 cm^3
• 极化性: 39.508762 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6