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

• ChemBase编号: 764245
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(c(nc(s1)C)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1C)C)CCn1cccn1
• InChI: InChI=1S/C13H18N4OS/c1-4-16(8-9-17-7-5-6-14-17)13(18)12-10(2)15-11(3)19-12/h5-7H,4,8-9H2,1-3H3
• InChIKey: IRDPPJJJILNSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,4-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-ethyl-2,4-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-ethyl-2,4-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): 0.9030722
• LogD (pH = 7.4): 0.9032914
• Log P: 0.9032942
• 摩尔折射率: 86.6955 cm^3
• 极化性: 28.28161 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