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

• ChemBase编号: 853082
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C
• InChI: InChI=1S/C18H21FN4O2/c1-21(12-14-4-6-15(19)7-5-14)18(25)13-23-17(24)10-16(11-20-23)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: LRTFBVKGJNAYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(4-fluorobenzyl)-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.603032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9936917
• LogD (pH = 7.4): 0.99369174
• Log P: 0.99369174
• 摩尔折射率: 94.622 cm^3
• 极化性: 34.71169 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5