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

• ChemBase编号: 360504
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n12c(cc(n1)CNC(=O)c1cc(c(cc1)OC)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)12-23-7-8-24-17(13-23)10-16(22-24)11-21-20(25)15-5-6-18(26-3)19(9-15)27-4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,21,25)
• InChIKey: PLDJUVSCKIAMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6075214
• LogD (pH = 7.4): 1.1607734
• Log P: 1.9002008
• 摩尔折射率: 116.1487 cm^3
• 极化性: 40.051094 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7