5-(pyrrolidin-1-yl)-2-{[3-(trifluoromethoxy)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 469756
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1c(=O)n(ncc1N1CCCC1)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=c1cc(cnn1Cc1cccc(c1)OC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-5-3-4-12(8-14)11-22-15(23)9-13(10-20-22)21-6-1-2-7-21/h3-5,8-10H,1-2,6-7,11H2
• InChIKey: LLXXHCVYPNRHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-yl)-2-{[3-(trifluoromethoxy)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(pyrrolidin-1-yl)-2-{[3-(trifluoromethoxy)phenyl]methyl}pyridazin-3-one
• 别名: 5-(1-pyrrolidinyl)-2-[3-(trifluoromethoxy)benzyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1637084
• LogD (pH = 7.4): 3.1637087
• Log P: 3.1637087
• 摩尔折射率: 79.7757 cm^3
• 极化性: 30.139746 Å^3
• 极化表面积: 45.14 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: 3.4
• LOG S: -4.58
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5