5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 546509
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(F)c(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C19H16F3N3O/c1-24(11-13-5-3-2-4-6-13)15-9-18(26)25(23-10-15)12-14-7-16(20)19(22)17(21)8-14/h2-10H,11-12H2,1H3
• InChIKey: WUEJKCHHEMMFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(3,4,5-trifluorophenyl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-(3,4,5-trifluorobenzyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4793785
• LogD (pH = 7.4): 3.4793785
• Log P: 3.4793785
• 摩尔折射率: 94.4262 cm^3
• 极化性: 33.986656 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5