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

• ChemBase编号: 332072
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1C(c1ccccc1)C)SCC(=O)O
• InChI: InChI=1S/C17H19N5O2S/c1-3-21-10-14(9-18-21)16-19-20-17(25-11-15(23)24)22(16)12(2)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,23,24)
• InChIKey: ZUYRSZJEXVCMRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.777966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8213838
• LogD (pH = 7.4): -0.7260009
• Log P: 2.5476031
• 摩尔折射率: 120.3751 cm^3
• 极化性: 37.426926 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.43
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7