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

• ChemBase编号: 513375
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: n1(c(nnc1SCC(=O)O)c1c(ccs1)C)c1n(nc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)c1sccc1C
• InChI: InChI=1S/C14H15N5O2S2/c1-8-4-5-22-12(8)13-15-16-14(23-7-11(20)21)19(13)10-6-9(2)17-18(10)3/h4-6H,7H2,1-3H3,(H,20,21)
• InChIKey: CODWYZIGYRGAGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4572864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0544231
• LogD (pH = 7.4): -0.6906396
• Log P: 1.8864192
• 摩尔折射率: 122.4679 cm^3
• 极化性: 34.224144 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.71
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5