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

• ChemBase编号: 533310
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(c(nnc1SCC(=O)O)C1CCCCC1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c1-13(14-8-4-2-5-9-14)21-17(15-10-6-3-7-11-15)19-20-18(21)24-12-16(22)23/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: QHWSHMXHIMCIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9948332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.450614
• LogD (pH = 7.4): 0.807158
• Log P: 3.8704543
• 摩尔折射率: 97.2644 cm^3
• 极化性: 36.97209 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.17
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6