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

• ChemBase编号: 639006
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H22N4OS/c1-13(2)19-21-14(3)17(25-19)18(24)22-16(11-23-10-9-20-12-23)15-7-5-4-6-8-15/h4-10,12-13,16H,11H2,1-3H3,(H,22,24)
• InChIKey: DSGUXQWXKGTEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9317665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.49671
• LogD (pH = 7.4): 2.9611714
• Log P: 3.0279186
• 摩尔折射率: 99.4825 cm^3
• 极化性: 37.8411 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6