4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 414385
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(C(=O)N2CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)nc[nH]n1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H20ClN5O2/c18-14-6-4-13(5-7-14)2-1-3-15(24)22-8-10-23(11-9-22)17(25)16-19-12-20-21-16/h4-7,12H,1-3,8-11H2,(H,19,20,21)
• InChIKey: RBWBIENIDFSEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9053401
• LogD (pH = 7.4): 1.8469386
• Log P: 1.9061403
• 摩尔折射率: 96.5022 cm^3
• 极化性: 35.844666 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5