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

• ChemBase编号: 317103
• 分子式: C15H13ClFN5OS
• 平均质量: 365.8130232
• 单一同位素质量: 365.05133696
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C15H13ClFN5OS/c1-9-19-12(8-24-9)5-18-15(23)14-7-22(21-20-14)6-10-2-3-11(17)4-13(10)16/h2-4,7-8H,5-6H2,1H3,(H,18,23)
• InChIKey: BINXIXWFXHUCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.516614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5384247
• LogD (pH = 7.4): 2.539377
• Log P: 2.539419
• 摩尔折射率: 100.2948 cm^3
• 极化性: 33.165836 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: 2.15
• LOG S: -4.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5