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

• ChemBase编号: 718654
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H20N4OS2/c1-12-10-13(2)21(19-12)8-5-7-20(3)17(22)14-11-24-16(18-14)15-6-4-9-23-15/h4,6,9-11H,5,7-8H2,1-3H3
• InChIKey: PFIWOHVIUGWUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7352123
• LogD (pH = 7.4): 2.738233
• Log P: 2.7382717
• 摩尔折射率: 119.3567 cm^3
• 极化性: 37.2184 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6