N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 635489
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(C(=O)NC(c2nc(c(s2)C)C)CC)c(nn(c1C)CC)C
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H24N4OS/c1-7-13(16-17-9(3)12(6)22-16)18-15(21)14-10(4)19-20(8-2)11(14)5/h13H,7-8H2,1-6H3,(H,18,21)
• InChIKey: QSHSEPWBRYJWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.48714
• LogD (pH = 7.4): 2.488099
• Log P: 2.4881117
• 摩尔折射率: 101.24 cm^3
• 极化性: 33.539925 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.693083
• 质子受体: 3