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

• ChemBase编号: 735063
• 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)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H15F2N5OS/c1-10-19-11(9-25-10)6-22(2)16(24)15-8-23(21-20-15)7-12-13(17)4-3-5-14(12)18/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: UKAHEIAMWUFVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3007703
• LogD (pH = 7.4): 2.30174
• Log P: 2.3017523
• 摩尔折射率: 100.6031 cm^3
• 极化性: 32.818172 Å^3

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.2