2-{[4-(3-acetylphenyl)-5-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 561393
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: n1(c(nnc1SCC(=O)O)Cc1cnccc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C18H16N4O3S/c1-12(23)14-5-2-6-15(9-14)22-16(8-13-4-3-7-19-10-13)20-21-18(22)26-11-17(24)25/h2-7,9-10H,8,11H2,1H3,(H,24,25)
• InChIKey: ZFBCNEJIHCYINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3843677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.035777193
• LogD (pH = 7.4): -1.5580448
• Log P: 0.43339762
• 摩尔折射率: 110.0955 cm^3
• 极化性: 38.007668 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.1
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 7