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

• ChemBase编号: 793646
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CCc2nn3c(c2)CNCC3)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1ccnc1C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-15-22-9-10-25(15)19-5-3-2-4-16(19)13-23-20(27)7-6-17-12-18-14-21-8-11-26(18)24-17/h2-5,9-10,12,21H,6-8,11,13-14H2,1H3,(H,23,27)
• InChIKey: FEVXHWJKKZAVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.442616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3723447
• LogD (pH = 7.4): 0.11948948
• Log P: 0.6915996
• 摩尔折射率: 125.3233 cm^3
• 极化性: 40.388756 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6