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

• ChemBase编号: 755962
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2nc(cs2)c2ccccc2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-13(2)22-10-15(9-19-22)18(23)21(3)11-17-20-16(12-24-17)14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: ZIXJRJZCEBRKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 2.9619591
• LogD (pH = 7.4): 2.961989
• Log P: 2.9619894
• 摩尔折射率: 106.9128 cm^3
• 极化性: 37.414845 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5