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

• ChemBase编号: 557838
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc[nH]1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4OS/c1-11-14(18-10-17-11)16(21)20(2)8-13-9-22-15(19-13)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,17,18)
• InChIKey: VOABKHWDTSQIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.919802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5625938
• LogD (pH = 7.4): 1.6915423
• Log P: 1.6936475
• 摩尔折射率: 96.754 cm^3
• 极化性: 33.075054 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4