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

• ChemBase编号: 411875
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)N2CCN(C(=O)CCc3c(OC)cccc3)CC2)nc[nH]n1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H21N5O3/c1-25-14-5-3-2-4-13(14)6-7-15(23)21-8-10-22(11-9-21)17(24)16-18-12-19-20-16/h2-5,12H,6-11H2,1H3,(H,18,19,20)
• InChIKey: NCYAJAZVBWOFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72482866
• LogD (pH = 7.4): 0.6664272
• Log P: 0.7256289
• 摩尔折射率: 93.5596 cm^3
• 极化性: 34.642807 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.57
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4