N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 556825
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccc1n1cncc1)C
• InChI: InChI=1S/C20H24N6O/c1-15(2)24-9-10-26-17(13-24)11-18(23-26)20(27)22-12-16-5-3-4-6-19(16)25-8-7-21-14-25/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: LGTFULJEULKHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43856838
• LogD (pH = 7.4): 1.7434359
• Log P: 1.8121661
• 摩尔折射率: 126.7441 cm^3
• 极化性: 40.2596 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5