1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 371966
• 分子式: C16H17ClFN5
• 平均质量: 333.7910832
• 单一同位素质量: 333.11565147
• SMILES: n1(c(nc(n1)C)Cc1c([nH]nc1C)C)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17ClFN5/c1-9-12(10(2)21-20-9)7-16-19-11(3)22-23(16)8-13-14(17)5-4-6-15(13)18/h4-6H,7-8H2,1-3H3,(H,20,21)
• InChIKey: PGCKTSMWTCLURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.470413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2971742
• LogD (pH = 7.4): 3.300625
• Log P: 3.3006692
• 摩尔折射率: 100.9849 cm^3
• 极化性: 32.654934 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4