4-ethyl-2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 664391
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1c[nH]nc1c1cccs1)C
• InChI: InChI=1S/C15H16N4OS2/c1-3-11-14(22-9(2)18-11)15(20)16-7-10-8-17-19-13(10)12-5-4-6-21-12/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: JFFIZNOVOYEUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.509764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.632542
• LogD (pH = 7.4): 2.6326444
• Log P: 2.6326458
• 摩尔折射率: 88.6388 cm^3
• 极化性: 34.188408 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5