5-(1H-imidazol-1-ylmethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 616391
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(cc(n1)CNC(=O)c1oc(cc1)Cn1cncc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C20H26N6O2/c1-15(2)11-24-7-8-26-17(12-24)9-16(23-26)10-22-20(27)19-4-3-18(28-19)13-25-6-5-21-14-25/h3-6,9,14-15H,7-8,10-13H2,1-2H3,(H,22,27)
• InChIKey: VDFNREMVPRLEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0084274
• LogD (pH = 7.4): 0.22445217
• Log P: 1.0254703
• 摩尔折射率: 117.9548 cm^3
• 极化性: 40.07354 Å^3
• 极化表面积: 81.12 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: 0.38
• LOG S: -2.31
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 7