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

• ChemBase编号: 336119
• 分子式: C16H13F2N5O2S
• 平均质量: 377.3685264
• 单一同位素质量: 377.07580212
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)nnc1SCC(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H13F2N5O2S/c17-9-3-4-13(10(18)5-9)23-15(21-22-16(23)26-7-14(24)25)12-6-11(19-20-12)8-1-2-8/h3-6,8H,1-2,7H2,(H,19,20)(H,24,25)
• InChIKey: BFFKNBDGBRXOQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6036296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79115313
• LogD (pH = 7.4): -0.6493423
• Log P: 2.5482728
• 摩尔折射率: 113.777 cm^3
• 极化性: 35.068245 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6