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

• ChemBase编号: 592784
• 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)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-13(2)19-22-14(3)17(25-19)18(24)20-10-9-15-11-21-23(12-15)16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,20,24)
• InChIKey: GPBCEQRDNRRZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4356065
• LogD (pH = 7.4): 3.4357028
• Log P: 3.4357042
• 摩尔折射率: 100.9885 cm^3
• 极化性: 38.504936 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: 2.99
• LOG S: -4.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6