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

• ChemBase编号: 377325
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H25N5O/c28-22(11-10-19-15-20-16-23-13-14-27(20)26-19)25-21-7-2-1-5-17(21)8-9-18-6-3-4-12-24-18/h1-7,12,15,23H,8-11,13-14,16H2,(H,25,28)
• InChIKey: VZVRTKUXBHRKCK-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-{2-[2-(pyridin-2-yl)ethyl]phenyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}propanamide
• 别名: N-{2-[2-(2-pyridinyl)ethyl]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.225839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14552301
• LogD (pH = 7.4): 1.846282
• Log P: 2.291072
• 摩尔折射率: 121.6375 cm^3
• 极化性: 41.915356 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.8
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7