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

• ChemBase编号: 419622
• 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)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-21-12(3)13(11(2)20-21)7-8-18-16(22)14-10-24-17(19-14)15-6-5-9-23-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: WWEHNXCSVHMYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7036705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0205216
• LogD (pH = 7.4): 3.0228279
• Log P: 3.0228574
• 摩尔折射率: 119.6218 cm^3
• 极化性: 37.138245 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: 2.9
• LOG S: -4.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6