N-[2-(oxolan-2-ylmethoxy)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 752935
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N4O3/c25-20(8-7-15-12-16-13-21-9-10-24(16)23-15)22-18-5-1-2-6-19(18)27-14-17-4-3-11-26-17/h1-2,5-6,12,17,21H,3-4,7-11,13-14H2,(H,22,25)
• InChIKey: SKRANTLMDVZUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(tetrahydro-2-furanylmethoxy)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.469338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75294936
• LogD (pH = 7.4): 0.9208672
• Log P: 1.3593835
• 摩尔折射率: 114.5979 cm^3
• 极化性: 39.54854 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7