N-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 535100
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H20ClN5O/c1-13(24)19-15-4-2-14(3-5-15)12-22-8-10-23(11-9-22)17-7-6-16(18)20-21-17/h2-7H,8-12H2,1H3,(H,19,24)
• InChIKey: BEZJUABOLIJDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27241564
• LogD (pH = 7.4): 1.838658
• Log P: 2.1118298
• 摩尔折射率: 99.8983 cm^3
• 极化性: 36.10802 Å^3
• 极化表面积: 61.36 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: 1.06
• LOG S: -2.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4