1-[(2,6-difluorophenyl)methyl]-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 474925
• 分子式: C16H15F2N5OS
• 平均质量: 363.3850064
• 单一同位素质量: 363.09653757
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H15F2N5OS/c1-9-10(2)25-15(20-9)6-19-16(24)14-8-23(22-21-14)7-11-12(17)4-3-5-13(11)18/h3-5,8H,6-7H2,1-2H3,(H,19,24)
• InChIKey: BDFMQPZAXPZASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.723336
• LogD (pH = 7.4): 2.7238965
• Log P: 2.723937
• 摩尔折射率: 100.7627 cm^3
• 极化性: 32.74459 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5