2-(2-chloro-6-fluorophenyl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 838235
• 分子式: C15H13ClFN5
• 平均质量: 317.7486232
• 单一同位素质量: 317.08435134
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2c(Cl)cccc2F)ncc1
• Canonical SMILES: Fc1cccc(c1c1nccn1Cc1nnc2n1CCC2)Cl
• InChI: InChI=1S/C15H13ClFN5/c16-10-3-1-4-11(17)14(10)15-18-6-8-21(15)9-13-20-19-12-5-2-7-22(12)13/h1,3-4,6,8H,2,5,7,9H2
• InChIKey: MWXYVLHRGOAGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-{[2-(2-chloro-6-fluorophenyl)-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][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): 1.8796266
• LogD (pH = 7.4): 2.1375573
• Log P: 2.1424303
• 摩尔折射率: 93.3756 cm^3
• 极化性: 30.938555 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.08
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3