5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 436115
• 分子式: C14H14ClN5S
• 平均质量: 319.81246
• 单一同位素质量: 319.06584415
• SMILES: c1(c2n(ncn2)c2ccc(SC)cc2)nn(c(c1Cl)C)C
• Canonical SMILES: CSc1ccc(cc1)n1ncnc1c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C14H14ClN5S/c1-9-12(15)13(18-19(9)2)14-16-8-17-20(14)10-4-6-11(21-3)7-5-10/h4-8H,1-3H3
• InChIKey: OPONORVVYHFHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1-[4-(methylsulfanyl)phenyl]-1,2,4-triazole
• 别名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(methylthio)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.642844
• LogD (pH = 7.4): 3.6428485
• Log P: 3.6428485
• 摩尔折射率: 109.9402 cm^3
• 极化性: 33.925694 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.09
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3