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

• ChemBase编号: 580415
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C15H15N5O2S/c1-11-5-2-3-6-12(11)20-13(9-19-8-4-7-16-19)17-18-15(20)23-10-14(21)22/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: QBWVHBPJOUVWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methylphenyl)-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(2-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: 3.6857104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16448554
• LogD (pH = 7.4): -1.3239051
• Log P: 1.8562359
• 摩尔折射率: 110.5712 cm^3
• 极化性: 33.748173 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: 1.05
• LOG S: -2.1
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6