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

• ChemBase编号: 829804
• 分子式: C8H9N5O2S
• 平均质量: 239.25436
• 单一同位素质量: 239.04769555
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1[nH]ncc1
• Canonical SMILES: Cn1c(SCC(=O)O)nnc1c1ccn[nH]1
• InChI: InChI=1S/C8H9N5O2S/c1-13-7(5-2-3-9-10-5)11-12-8(13)16-4-6(14)15/h2-3H,4H2,1H3,(H,9,10)(H,14,15)
• InChIKey: JNVUZNSEXWDARC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5355363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1195796
• LogD (pH = 7.4): -3.522449
• Log P: -0.15392788
• 摩尔折射率: 71.2566 cm^3
• 极化性: 22.472397 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.36
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4