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

• ChemBase编号: 665121
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1nnc(cc1)c1ccccc1)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14(26)20-12-16-11-17-13-24(9-10-25(17)23-16)19-8-7-18(21-22-19)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,20,26)
• InChIKey: ILKBTGILQNZSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4334553
• LogD (pH = 7.4): 1.4382157
• Log P: 1.4382768
• 摩尔折射率: 112.0902 cm^3
• 极化性: 38.473965 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4