3-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 766847
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n12c(N3CCN(Cc4cc(C(=O)O)ccc4)CC3)ccnc1nnc2
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H18N6O2/c24-16(25)14-3-1-2-13(10-14)11-21-6-8-22(9-7-21)15-4-5-18-17-20-19-12-23(15)17/h1-5,10,12H,6-9,11H2,(H,24,25)
• InChIKey: XOTGFRIARWGXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]benzoic acid
• 别名: 3-[(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5625646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4090133
• LogD (pH = 7.4): -2.569822
• Log P: -2.412046
• 摩尔折射率: 96.6066 cm^3
• 极化性: 34.617035 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.16
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4