2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide

• ChemBase编号: 413973
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCCc1cc(F)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCCc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O2/c1-21(2)15-10-17(24)22(20-11-15)12-16(23)19-8-4-6-13-5-3-7-14(18)9-13/h3,5,7,9-11H,4,6,8,12H2,1-2H3,(H,19,23)
• InChIKey: ZZXLSUFFCDVTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(3-fluorophenyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.747327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.097448
• LogD (pH = 7.4): 1.0974481
• Log P: 1.0974481
• 摩尔折射率: 91.5403 cm^3
• 极化性: 33.597717 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7