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

• ChemBase编号: 829842
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1cnn(c1)CCN1CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H21N5O2/c22-16(23)15-3-1-14(2-4-15)11-20-7-5-19(6-8-20)9-10-21-13-17-12-18-21/h1-4,12-13H,5-11H2,(H,22,23)
• InChIKey: XCZHTGSKKBFEOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8002696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7579113
• LogD (pH = 7.4): -1.8088613
• Log P: -1.75471
• 摩尔折射率: 100.0735 cm^3
• 极化性: 33.315964 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.35
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6