4-[1-(1H-1,2,3-benzotriazol-5-yl)-1H-imidazol-2-yl]-2-[(dimethylamino)methyl]phenol

• ChemBase编号: 646470
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1cc2nn[nH]c2cc1
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H18N6O/c1-23(2)11-13-9-12(3-6-17(13)25)18-19-7-8-24(18)14-4-5-15-16(10-14)21-22-20-15/h3-10,25H,11H2,1-2H3,(H,20,21,22)
• InChIKey: IPUFCNVMQGVWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-1,2,3-benzotriazol-5-yl)-1H-imidazol-2-yl]-2-[(dimethylamino)methyl]phenol
• IUPAC传统名: 4-[1-(1H-1,2,3-benzotriazol-5-yl)imidazol-2-yl]-2-[(dimethylamino)methyl]phenol
• 别名: 4-[1-(1H-1,2,3-benzotriazol-5-yl)-1H-imidazol-2-yl]-2-[(dimethylamino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.901275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7881521
• LogD (pH = 7.4): 1.0917194
• Log P: 1.4468268
• 摩尔折射率: 117.6317 cm^3
• 极化性: 38.80248 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.56
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4