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

• ChemBase编号: 707912
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1nnc(c3ccc(cc3)F)cc1)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN6O/c1-13(27)21-11-16-10-17-12-25(8-9-26(17)24-16)19-7-6-18(22-23-19)14-2-4-15(20)5-3-14/h2-7,10H,8-9,11-12H2,1H3,(H,21,27)
• InChIKey: MPODEIVBAGCGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.9503565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5758747
• LogD (pH = 7.4): 1.5809141
• Log P: 1.5809788
• 摩尔折射率: 112.3066 cm^3
• 极化性: 38.136467 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.83
• 极化表面积: 75.94 Å^2