N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 414669
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C17H18N4OS/c1-3-21-11-18-9-14(21)10-19-17(22)16-15(20-12(2)23-16)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,19,22)
• InChIKey: PUGFBKCOQLELCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6253052
• LogD (pH = 7.4): 2.068614
• Log P: 2.101423
• 摩尔折射率: 91.3207 cm^3
• 极化性: 35.508923 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5