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

• ChemBase编号: 449367
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H22N6O/c1-15(26)21-11-17-10-19-13-23(8-9-25(19)22-17)12-16-2-4-18(5-3-16)24-7-6-20-14-24/h2-7,10,14H,8-9,11-13H2,1H3,(H,21,26)
• InChIKey: NRASCMOSZUJLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.51
• LOG S: -2.63
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.4992326
• LogD (pH = 7.4): 0.38634858
• Log P: 0.60470337
• 摩尔折射率: 121.3686 cm^3
• 极化性: 38.62143 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
• Acid pKa: 15.32117
• 质子受体: 4
• 质子供体: 1