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

• ChemBase编号: 462072
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(c2nn(c(c2)C)C)nnc1SCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1cc(n(n1)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-9-14(20-21(11)3)16-18-19-17(25-10-15(23)24)22(16)12(2)13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3,(H,23,24)
• InChIKey: KZRBQBGURIEDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.745007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0194886
• LogD (pH = 7.4): -0.5111773
• Log P: 2.776207
• 摩尔折射率: 120.4042 cm^3
• 极化性: 37.354427 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: 2.84
• LOG S: -3.84
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6