2-methoxy-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)benzoic acid

• ChemBase编号: 545930
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(CCn2ncnc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H23N5O3/c1-25-16-3-2-14(10-15(16)17(23)24)11-21-6-4-20(5-7-21)8-9-22-13-18-12-19-22/h2-3,10,12-13H,4-9,11H2,1H3,(H,23,24)
• InChIKey: GEDFFOCWBPMBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)benzoic acid
• 别名: 2-methoxy-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4963348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9152321
• LogD (pH = 7.4): -2.023836
• Log P: -1.9164563
• 摩尔折射率: 106.5367 cm^3
• 极化性: 35.853344 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.23
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7