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

• ChemBase编号: 380590
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1oc(cc1)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C21H21N5O2/c1-15(27)23-12-17-10-18-13-25(8-9-26(18)24-17)14-19-6-7-21(28-19)20-5-3-2-4-16(20)11-22/h2-7,10H,8-9,12-14H2,1H3,(H,23,27)
• InChIKey: ISOCXRSKVDHQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5271329
• LogD (pH = 7.4): 1.2971135
• Log P: 1.3251082
• 摩尔折射率: 116.5464 cm^3
• 极化性: 41.18822 Å^3
• 极化表面积: 87.09 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.56
• 极化表面积: 87.09 Å^2
• 可自由旋转的化学键: 5