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

• ChemBase编号: 715574
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-18(2,3)15-10-25-16(20-15)9-19-17(24)13-8-12(21-22-13)11-6-4-5-7-14(11)23/h4-8,10,23H,9H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: VXFPQAOORJXTLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3882897
• LogD (pH = 7.4): 3.372313
• Log P: 3.3885965
• 摩尔折射率: 97.785 cm^3
• 极化性: 38.0265 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.94
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5