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

• ChemBase编号: 700835
• 分子式: C16H17ClFN5
• 平均质量: 333.7910832
• 单一同位素质量: 333.11565147
• SMILES: c1(c(n(nc1C)CC)C)Cn1nnc(c1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCn1nc(c(c1C)Cn1nnc(c1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C16H17ClFN5/c1-4-23-11(3)13(10(2)20-23)8-22-9-16(19-21-22)12-5-6-15(18)14(17)7-12/h5-7,9H,4,8H2,1-3H3
• InChIKey: ZZMPYFGRFDIUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.63821
• LogD (pH = 7.4): 3.6401007
• Log P: 3.640125
• 摩尔折射率: 111.1096 cm^3
• 极化性: 34.064434 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.16
• LOG S: -4.33
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4