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

• ChemBase编号: 457456
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(nnc1SCC(=O)O)Cn1cccn1)C
• InChI: InChI=1S/C16H17N5O3S/c1-11-4-5-13(24-2)12(8-11)21-14(9-20-7-3-6-17-20)18-19-16(21)25-10-15(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
• InChIKey: NSSMTRBLSJMDML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6060956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07230662
• LogD (pH = 7.4): -1.5113846
• Log P: 1.6832706
• 摩尔折射率: 117.0344 cm^3
• 极化性: 36.290672 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.33
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7