N-[(5-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 823741
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-9-25-19-6-4-5-16(10-19)13-22-7-8-23-18(14-22)11-17(21-23)12-20-15(2)24/h3-6,10-11H,1,7-9,12-14H2,2H3,(H,20,24)
• InChIKey: KORDJIJBVJPICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[3-(allyloxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.182693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10535288
• LogD (pH = 7.4): 1.2662654
• Log P: 1.4151174
• 摩尔折射率: 109.0461 cm^3
• 极化性: 37.495728 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7