2-(2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 696238
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(C(=O)N2CCN(Cc3c(OC(C(=O)O)C)cccc3)CC2)nc[nH]n1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C17H21N5O4/c1-12(17(24)25)26-14-5-3-2-4-13(14)10-21-6-8-22(9-7-21)16(23)15-18-11-19-20-15/h2-5,11-12H,6-10H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: ASVKCLALKBSUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6333725
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4485301
• LogD (pH = 7.4): -2.4288547
• Log P: -1.3958608
• 摩尔折射率: 95.1566 cm^3
• 极化性: 35.50249 Å^3
• 极化表面积: 111.65 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: 2
• Log P: -0.67
• LOG S: -2.56
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 6