N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 761472
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc(ccc1F)F
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1cc(F)ccc1F
• InChI: InChI=1S/C16H16F2N4O2/c17-11-3-4-13(18)14(7-11)20-15(23)10-22-16(24)8-12(9-19-22)21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10H2,(H,20,23)
• InChIKey: MQYDPWAPPDFEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2,5-difluorophenyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.100599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2058119
• LogD (pH = 7.4): 1.2057295
• Log P: 1.2058129
• 摩尔折射率: 86.8875 cm^3
• 极化性: 30.810362 Å^3
• 极化表面积: 65.01 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: 0.58
• LOG S: -2.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4