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

• ChemBase编号: 645203
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2oc(c3c(Cl)cccc3)cc2)ncc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C19H16ClN5O/c20-14-5-2-1-4-13(14)15-7-8-16(26-15)19-21-9-11-24(19)12-18-23-22-17-6-3-10-25(17)18/h1-2,4-5,7-9,11H,3,6,10,12H2
• InChIKey: WKLFBLVIFPYXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chlorophenyl)furan-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-[5-(2-chlorophenyl)furan-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-({2-[5-(2-chlorophenyl)-2-furyl]-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): 2.5444963
• LogD (pH = 7.4): 2.6260376
• Log P: 2.6272016
• 摩尔折射率: 110.5638 cm^3
• 极化性: 39.04001 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4