N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 315730
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-11-23-16(19-12)13(2)20(3)17(22)14-9-18-21(10-14)15-7-5-4-6-8-15/h4-11,13H,1-3H3
• InChIKey: MAPOJCXGMMYTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5134919
• LogD (pH = 7.4): 2.5136218
• Log P: 2.5136235
• 摩尔折射率: 91.5249 cm^3
• 极化性: 34.893192 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4