2-{[4-(1-phenylethyl)-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 552298
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1[nH]ncc1
• InChI: InChI=1S/C15H15N5O2S/c1-10(11-5-3-2-4-6-11)20-14(12-7-8-16-17-12)18-19-15(20)23-9-13(21)22/h2-8,10H,9H2,1H3,(H,16,17)(H,21,22)
• InChIKey: GCCRSQDATNPVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-phenylethyl)-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(1-phenylethyl)-5-(2H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(1-phenylethyl)-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.810404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29132608
• LogD (pH = 7.4): -1.2736326
• Log P: 1.9871203
• 摩尔折射率: 100.288 cm^3
• 极化性: 33.825844 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6