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

• ChemBase编号: 540477
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCn3c(C1)cc(n3)CNC(=O)C)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15(26)22-12-17-11-18-13-24(9-10-25(18)23-17)14-20-19-6-4-3-5-16(19)7-8-21(20)27-2/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: UHIDANJKFPQFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5922828
• LogD (pH = 7.4): 1.6165857
• Log P: 1.6733444
• 摩尔折射率: 116.3336 cm^3
• 极化性: 41.566563 Å^3
• 极化表面积: 59.39 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: 0.88
• LOG S: -2.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5