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

• ChemBase编号: 781161
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)c1cccc2c1cccc2
• InChI: InChI=1S/C19H17N5O2S/c1-12-10-16(23(2)22-12)24-18(20-21-19(24)27-11-17(25)26)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,11H2,1-2H3,(H,25,26)
• InChIKey: QEXPKXJEKXATPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.3319397
• LogD (pH = 7.4): -0.28113672
• Log P: 2.3953035
• 摩尔折射率: 136.987 cm^3
• 极化性: 41.22245 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.1387672
• 质子受体: 5
• 质子供体: 1