5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 768643
• 分子式: C16H16ClN5O2S
• 平均质量: 377.84854
• 单一同位素质量: 377.07132346
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCCO2)cc1)c1c(c[nH]n1)Cl
• Canonical SMILES: CSCCc1nn(c(n1)c1n[nH]cc1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H16ClN5O2S/c1-25-7-4-14-19-16(15-11(17)9-18-20-15)22(21-14)10-2-3-12-13(8-10)24-6-5-23-12/h2-3,8-9H,4-7H2,1H3,(H,18,20)
• InChIKey: UFXSRPQPDGYIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.29696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5527835
• LogD (pH = 7.4): 3.5527806
• Log P: 3.552786
• 摩尔折射率: 109.4786 cm^3
• 极化性: 38.36285 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5