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

• ChemBase编号: 624283
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C19H26N4O2/c1-13-8-19(25-4)14(2)7-16(13)11-22-5-6-23-18(12-22)9-17(21-23)10-20-15(3)24/h7-9H,5-6,10-12H2,1-4H3,(H,20,24)
• InChIKey: LGNKNGJCDLYKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19573067
• LogD (pH = 7.4): 1.5635103
• Log P: 1.7107104
• 摩尔折射率: 109.9658 cm^3
• 极化性: 37.584957 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: 0.57
• LOG S: -2.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5