5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 698448
• 分子式: C17H15ClFN5
• 平均质量: 343.7859032
• 单一同位素质量: 343.10000141
• SMILES: c1(n(nc(n1)CC)Cc1c(Cl)cccc1F)c1n(cc(c1)C#N)C
• Canonical SMILES: CCc1nn(c(n1)c1cc(cn1C)C#N)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN5/c1-3-16-21-17(15-7-11(8-20)9-23(15)2)24(22-16)10-12-13(18)5-4-6-14(12)19/h4-7,9H,3,10H2,1-2H3
• InChIKey: UWFIBMRMOMAERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{2-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3111696
• LogD (pH = 7.4): 4.3111973
• Log P: 4.3111973
• 摩尔折射率: 113.3768 cm^3
• 极化性: 34.339153 Å^3
• 极化表面积: 59.43 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: 2.59
• LOG S: -4.18
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 4