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

• ChemBase编号: 684390
• 分子式: C14H15F2N3O2S
• 平均质量: 327.3496064
• 单一同位素质量: 327.08530418
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)CC(C)C
• InChI: InChI=1S/C14H15F2N3O2S/c1-8(2)5-12-17-18-14(22-7-13(20)21)19(12)11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
• InChIKey: IDXLCNBWFGZPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.84131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4231837
• LogD (pH = 7.4): -0.1522074
• Log P: 2.9888906
• 摩尔折射率: 91.337 cm^3
• 极化性: 30.550276 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.48
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6