5-(4-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 455438
• 分子式: C19H18ClFN4O2
• 平均质量: 388.8232232
• 单一同位素质量: 388.11023174
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H18ClFN4O2/c20-13-1-3-16(17(21)9-13)18-4-2-15(27-18)12-24-5-7-25(8-6-24)14-10-19(26)23-22-11-14/h1-4,9-11H,5-8,12H2,(H,23,26)
• InChIKey: OFXBYGPRTVKLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-(4-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.380347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11877525
• LogD (pH = 7.4): 1.8307585
• Log P: 2.324463
• 摩尔折射率: 102.7436 cm^3
• 极化性: 39.176895 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4