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

• ChemBase编号: 352599
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H16FN5OS/c1-10(15-9-24-11(2)19-15)18-16(23)14-8-22(21-20-14)7-12-5-3-4-6-13(12)17/h3-6,8-10H,7H2,1-2H3,(H,18,23)
• InChIKey: OIUPBPKSLIQJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.636058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5032823
• LogD (pH = 7.4): 2.5041053
• Log P: 2.5041385
• 摩尔折射率: 99.9839 cm^3
• 极化性: 33.036633 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: 1.75
• LOG S: -4.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5