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

• ChemBase编号: 540965
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1nc(sc1)CCC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-6-14-17-13(9-21-14)15(20)16-8-12(4)19-11(3)7-10(2)18-19/h7,9,12H,5-6,8H2,1-4H3,(H,16,20)
• InChIKey: RELLQDXHMXDLAU-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.591821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3346708
• LogD (pH = 7.4): 2.3374267
• Log P: 2.337462
• 摩尔折射率: 95.6905 cm^3
• 极化性: 31.870974 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: 2.33
• LOG S: -3.42
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6