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

• ChemBase编号: 491382
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(N3CCN(Cc4ccc(OCC(=O)O)cc4)CC3)ccnc1nnc2
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C18H20N6O3/c25-17(26)12-27-15-3-1-14(2-4-15)11-22-7-9-23(10-8-22)16-5-6-19-18-21-20-13-24(16)18/h1-6,13H,7-12H2,(H,25,26)
• InChIKey: QAQGLNCTPHMWDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2079456
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.7880952
• LogD (pH = 7.4): -2.9965868
• Log P: -2.7894003
• 摩尔折射率: 101.8982 cm^3
• 极化性: 37.18559 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.98
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6