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

• ChemBase编号: 861539
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnc(n1c1cc(nn1C)C)SCC(=O)O
• InChI: InChI=1S/C16H14N6O2S/c1-10-6-13(21(2)20-10)22-15(12-5-3-4-11(7-12)8-17)18-19-16(22)25-9-14(23)24/h3-7H,9H2,1-2H3,(H,23,24)
• InChIKey: BRODZSCRMSTWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.194204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36147985
• LogD (pH = 7.4): -1.6314743
• Log P: 0.8593838
• 摩尔折射率: 126.2584 cm^3
• 极化性: 35.588795 Å^3
• 极化表面积: 109.62 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.26
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 5