1-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 831855
• 分子式: C19H18ClFN4O2
• 平均质量: 388.8232232
• 单一同位素质量: 388.11023174
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H18ClFN4O2/c1-24(10-13-4-3-5-16(8-13)27-2)19(26)18-12-25(23-22-18)11-14-6-7-15(21)9-17(14)20/h3-9,12H,10-11H2,1-2H3
• InChIKey: LSBRVKHDSWUDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-(3-methoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7420943
• LogD (pH = 7.4): 3.7420943
• Log P: 3.7420943
• 摩尔折射率: 112.5278 cm^3
• 极化性: 37.861294 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6