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

• ChemBase编号: 829826
• 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)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)17-19-13(10-25-17)9-22(3)18(24)16-8-15(20-21-16)12-4-6-14(23)7-5-12/h4-8,10-11,23H,9H2,1-3H3,(H,20,21)
• InChIKey: ZEFBNVYOCRGXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0555434
• LogD (pH = 7.4): 3.048407
• Log P: 3.0562584
• 摩尔折射率: 98.1807 cm^3
• 极化性: 38.01924 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.0
• LOG S: -2.07
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5