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

• ChemBase编号: 556636
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4OS/c1-12(2)19-21-13(3)18(26-19)20(25)24(5)14(4)16-11-17(23-22-16)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,22,23)
• InChIKey: KTFNXPORGIWATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8064492
• LogD (pH = 7.4): 3.8065102
• Log P: 3.8065472
• 摩尔折射率: 105.4413 cm^3
• 极化性: 41.016373 Å^3
• 极化表面积: 61.88 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: 2.79
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5