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

• ChemBase编号: 779009
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nn2c(c1)CN(C/C(=C/CC)/C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC/C=C(/CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)\C
• InChI: InChI=1S/C19H24N4O/c1-3-7-15(2)13-22-10-11-23-17(14-22)12-18(21-23)19(24)20-16-8-5-4-6-9-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,20,24)/b15-7+
• InChIKey: DFELNDKACKAFKD-VIZOYTHASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-2-methylpent-2-en-1-yl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2E)-2-methylpent-2-en-1-yl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2E)-2-methylpent-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: 12.550902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.77079
• LogD (pH = 7.4): 3.358329
• Log P: 3.3745286
• 摩尔折射率: 110.2933 cm^3
• 极化性: 36.80767 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5