2-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 707222
• 分子式: C18H20F4N4O
• 平均质量: 384.3712128
• 单一同位素质量: 384.15732416
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1c(C(F)(F)F)c(F)ccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C18H20F4N4O/c1-24-6-3-7-25(9-8-24)14-10-16(27)26(23-11-14)12-13-4-2-5-15(19)17(13)18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3
• InChIKey: BOIQYGGSQSXAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[3-fluoro-2-(trifluoromethyl)benzyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87535584
• LogD (pH = 7.4): 0.77417314
• Log P: 2.2544293
• 摩尔折射率: 96.27 cm^3
• 极化性: 34.334976 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4