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

• ChemBase编号: 602605
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)Cc1ccccc1F
• InChI: InChI=1S/C16H16FN5O2S/c1-10-7-14(21(2)20-10)22-13(8-11-5-3-4-6-12(11)17)18-19-16(22)25-9-15(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
• InChIKey: YEGAHKXLCVIPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3762634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10905549
• LogD (pH = 7.4): -1.336344
• Log P: 1.2682203
• 摩尔折射率: 114.8142 cm^3
• 极化性: 34.5778 Å^3
• 极化表面积: 85.83 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: 1
• Log P: 1.15
• LOG S: -2.42
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6