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

• ChemBase编号: 592769
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(c(nc(s1)CC)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(CCn1cccn1)C)C
• InChI: InChI=1S/C13H18N4OS/c1-4-11-15-10(2)12(19-11)13(18)16(3)8-9-17-7-5-6-14-17/h5-7H,4,8-9H2,1-3H3
• InChIKey: LZSQVWLFOKERRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2468189
• LogD (pH = 7.4): 1.2470195
• Log P: 1.2470222
• 摩尔折射率: 86.5738 cm^3
• 极化性: 28.28173 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: 1.46
• LOG S: -2.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5