5-(5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 375530
• 分子式: C18H12ClN7O
• 平均质量: 377.78718
• 单一同位素质量: 377.07918572
• SMILES: n1c(c2nnn(c2)Cc2ccc(Cl)cc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H12ClN7O/c19-13-4-1-11(2-5-13)8-26-9-16(23-25-26)18-22-17(24-27-18)12-3-6-14-15(7-12)21-10-20-14/h1-7,9-10H,8H2,(H,20,21)
• InChIKey: DDSPNQGKOSUYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(5-{1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.502999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7589264
• LogD (pH = 7.4): 4.0087023
• Log P: 4.01345
• 摩尔折射率: 132.4031 cm^3
• 极化性: 39.48774 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4