4-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 350069
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1nc(cn1CC(c1c(Cl)cccc1)N(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccccc1Cl)Cn1nnc(c1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H19ClN4O2/c1-23(2)18(15-5-3-4-6-16(15)20)12-24-11-17(21-22-24)13-7-9-14(10-8-13)19(25)26/h3-11,18H,12H2,1-2H3,(H,25,26)
• InChIKey: MWOOJSYWLSOWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1,2,3-triazol-4-yl}benzoic acid
• 别名: 4-{1-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.841112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4459
• LogD (pH = 7.4): 1.1812105
• Log P: 1.4394786
• 摩尔折射率: 112.4455 cm^3
• 极化性: 39.805622 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6