1-[(2,6-difluorophenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 474975
• 分子式: C17H17F2N5OS
• 平均质量: 377.4115864
• 单一同位素质量: 377.11218763
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCCc1scnc1C
• InChI: InChI=1S/C17H17F2N5OS/c1-11-16(26-10-21-11)6-3-7-20-17(25)15-9-24(23-22-15)8-12-13(18)4-2-5-14(12)19/h2,4-5,9-10H,3,6-8H2,1H3,(H,20,25)
• InChIKey: DLRPOPCYJZTFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8702426
• LogD (pH = 7.4): 2.8705566
• Log P: 2.870579
• 摩尔折射率: 105.6735 cm^3
• 极化性: 34.634876 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7