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

• ChemBase编号: 712067
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1cccnc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N5O2/c26-20(8-5-16-12-17-13-22-10-11-25(17)24-16)23-15-3-6-18(7-4-15)27-19-2-1-9-21-14-19/h1-4,6-7,9,12,14,22H,5,8,10-11,13H2,(H,23,26)
• InChIKey: UUBLNJHLXZXUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77859014
• LogD (pH = 7.4): 0.9419299
• Log P: 1.3810805
• 摩尔折射率: 113.9639 cm^3
• 极化性: 39.11871 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 1.36
• LOG S: -3.01
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6