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

• ChemBase编号: 395155
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1[nH]nc(c1)c1ccccc1O)C)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10(17-11(2)25-12(3)19-17)22(4)18(24)15-9-14(20-21-15)13-7-5-6-8-16(13)23/h5-10,23H,1-4H3,(H,20,21)
• InChIKey: PCQGXFCTBHAEJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.023855
• LogD (pH = 7.4): 3.0105753
• Log P: 3.0273614
• 摩尔折射率: 98.5295 cm^3
• 极化性: 37.946575 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.79
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4