4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole

• ChemBase编号: 177056
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1ccc2c(c1)nc(n2C)c1cc(c2c(c1)[nH]c(n2)CCC)C
• Canonical SMILES: CCCc1nc2c([nH]1)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
• InChIKey: ILXRSCZVHSZGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole
• 别名: 2-n-Propyl-4-methyl-6-(1-methyl-d3-benzimidazol-2-yl)-benzimidazole; 4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole-d3; 2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazole-d3

登记号

• PubChem SID: 164232966
• PubChem CID: 45040294

理论计算性质

• Acid pKa: 12.6959305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7348442
• LogD (pH = 7.4): 4.5431204
• Log P: 4.575799
• 摩尔折射率: 102.5871 cm^3
• 极化性: 38.44301 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Grey Powder