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

• ChemBase编号: 595752
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H22N4OS/c1-12(2)19-22-13(3)17(25-19)18(24)21-11-15-7-5-6-8-16(15)23-10-9-20-14(23)4/h5-10,12H,11H2,1-4H3,(H,21,24)
• InChIKey: NAMZASBWBCAYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.830993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9957851
• LogD (pH = 7.4): 2.813856
• Log P: 2.9474537
• 摩尔折射率: 110.2609 cm^3
• 极化性: 38.43543 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: 3.18
• LOG S: -4.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5