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

• ChemBase编号: 566086
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n2c(nnc2CCc2ccccc2)SCC(=O)O)n(nc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)CCc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-12-10-15(21(2)20-12)22-14(9-8-13-6-4-3-5-7-13)18-19-17(22)25-11-16(23)24/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: PQSRAIPYCGNQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3947062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4271169
• LogD (pH = 7.4): -1.0283816
• Log P: 1.5767258
• 摩尔折射率: 119.1988 cm^3
• 极化性: 36.603348 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.6
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7