N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 403124
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1nc(Cl)ccc1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H19ClFN3O2/c1-2-3-10-21(11-13-6-4-5-7-14(13)19)17(24)12-22-16(23)9-8-15(18)20-22/h4-9H,2-3,10-12H2,1H3
• InChIKey: CFMRLVXABQOJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(3-chloro-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
• 别名: N-butyl-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.567232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.672116
• LogD (pH = 7.4): 2.672116
• Log P: 2.672116
• 摩尔折射率: 92.0443 cm^3
• 极化性: 34.338398 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7