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

• ChemBase编号: 584443
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1n(c(c(c1C)CCNC(=O)c1nc(sc1)Cc1ccccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4OS/c1-4-24-15(3)17(14(2)23-24)10-11-21-20(25)18-13-26-19(22-18)12-16-8-6-5-7-9-16/h5-9,13H,4,10-12H2,1-3H3,(H,21,25)
• InChIKey: XLLIKFYOOSYXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1760068
• LogD (pH = 7.4): 3.1783142
• Log P: 3.1783438
• 摩尔折射率: 116.7929 cm^3
• 极化性: 39.516407 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7