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

• ChemBase编号: 382464
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c3c(nccc3)ccc1C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H23N5O/c1-14-5-6-20-18(4-3-7-21-20)19(14)13-24-8-9-25-17(12-24)10-16(23-25)11-22-15(2)26/h3-7,10H,8-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: ICNUTTFQGDLRMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03608608
• LogD (pH = 7.4): 1.3777294
• Log P: 1.512615
• 摩尔折射率: 112.3827 cm^3
• 极化性: 39.926052 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.11
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4