2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 744448
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H20ClFN4O/c1-21-5-2-6-22(8-7-21)15-10-17(24)23(20-11-15)12-13-3-4-14(19)9-16(13)18/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: OIUYFVITORNFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-(2-chloro-4-fluorobenzyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1491597
• LogD (pH = 7.4): 0.5003693
• Log P: 1.9806255
• 摩尔折射率: 95.1011 cm^3
• 极化性: 35.060467 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3