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

• ChemBase编号: 767568
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c3c(ccc1C)cccc3)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-7-8-17-5-3-4-6-20(17)21(15)14-24-9-10-25-19(13-24)11-18(23-25)12-22-16(2)26/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: UERBNQBUNHPPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-methylnaphthalen-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2-methylnaphthalen-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(2-methyl-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: 15.321096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8423412
• LogD (pH = 7.4): 2.2010546
• Log P: 2.3444371
• 摩尔折射率: 114.9116 cm^3
• 极化性: 40.835636 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4