N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 629030
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-9-14(2)23(22-13)15(3)11-20-18(24)10-17-12-25-19(21-17)16-7-5-4-6-8-16/h4-9,12,15H,10-11H2,1-3H3,(H,20,24)
• InChIKey: SOWQLORSEHOSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0712903
• LogD (pH = 7.4): 3.0741913
• Log P: 3.0742283
• 摩尔折射率: 121.1749 cm^3
• 极化性: 38.716293 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: 3.09
• LOG S: -4.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6