2-(2H-1,3-benzodioxol-5-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 607948
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(cc(n1)CNC(=O)Cc1cc3c(OCO3)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-23-5-6-24-17(12-23)9-16(22-24)10-21-20(25)8-15-3-4-18-19(7-15)27-13-26-18/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3,(H,21,25)
• InChIKey: DMWNZWMJPUYHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.843592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.688783
• LogD (pH = 7.4): 1.0795118
• Log P: 1.8189422
• 摩尔折射率: 113.0406 cm^3
• 极化性: 39.537296 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6