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

• ChemBase编号: 677825
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1c[nH]nc1c1ccccc1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-11(16-12(2)24-13(3)20-16)22(4)18(23)15-10-19-21-17(15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,19,21)
• InChIKey: NXAIDDUCSKEBQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4076133
• LogD (pH = 7.4): 3.410703
• Log P: 3.4109254
• 摩尔折射率: 96.6711 cm^3
• 极化性: 37.332012 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4