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

• ChemBase编号: 839373
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCc1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C16H24N4OS/c1-6-14-18-11(4)15(22-14)16(21)17-9-8-13-10(3)19-20(7-2)12(13)5/h6-9H2,1-5H3,(H,17,21)
• InChIKey: ZXEOQYWFMBBFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9200894
• LogD (pH = 7.4): 1.9224684
• Log P: 1.922499
• 摩尔折射率: 101.4455 cm^3
• 极化性: 33.548878 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: 2.15
• LOG S: -3.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6