2-(2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 568251
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2c(OCC(=O)N)cccc2)CC1
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-15-5-6-17(21-20-15)23-9-7-22(8-10-23)11-13-3-1-2-4-14(13)25-12-16(19)24/h1-6H,7-12H2,(H2,19,24)
• InChIKey: RTVSPHDDGIFMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.732906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16778728
• LogD (pH = 7.4): 1.2278106
• Log P: 1.3874888
• 摩尔折射率: 99.4053 cm^3
• 极化性: 36.820667 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.23
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6