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

• ChemBase编号: 759561
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-3-7-16-19-12(2)15(24-16)10-18-17(23)14-11-22(21-20-14)13-8-5-4-6-9-13/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,18,23)
• InChIKey: BRZQPVSDOCJSHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0524023
• LogD (pH = 7.4): 3.0535517
• Log P: 3.0535998
• 摩尔折射率: 94.245 cm^3
• 极化性: 35.790257 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6