3-(4-hydroxyphenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 524666
• 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)c1ccc(cc1)O)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)18-20-13(10-25-18)7-8-19-17(24)16-9-15(21-22-16)12-3-5-14(23)6-4-12/h3-6,9-11,23H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: RJGNUCRJCFRGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1499605
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.068292
• LogD (pH = 7.4): 3.0620136
• Log P: 3.069595
• 摩尔折射率: 97.9834 cm^3
• 极化性: 38.020363 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.36
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6