5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 707303
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(=CCN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-14(2)8-9-21-10-11-22-16(13-21)12-17(20-22)18(23)19-15-6-4-3-5-7-15/h3-8,12H,9-11,13H2,1-2H3,(H,19,23)
• InChIKey: RREXMHDSAIQKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3-methylbut-2-en-1-yl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4331684
• LogD (pH = 7.4): 2.9184093
• Log P: 2.92996
• 摩尔折射率: 105.6923 cm^3
• 极化性: 34.964176 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4