2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 609945
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(sc(nc1C)C)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H18N4OS/c1-10-12(19-11(2)15-10)9-13(18)16(3)7-8-17-6-4-5-14-17/h4-6H,7-9H2,1-3H3
• InChIKey: FYDDUZFHMCQANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5246389
• LogD (pH = 7.4): 0.5266263
• Log P: 0.5266517
• 摩尔折射率: 85.9983 cm^3
• 极化性: 28.472193 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.57
• LOG S: -1.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5