3-(4-methoxyphenyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 481799
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H18N4O2S/c1-27-16-9-7-14(8-10-16)17-11-18(25-24-17)21(26)22-12-19-20(23-13-28-19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,22,26)(H,24,25)
• InChIKey: BKAUMDXZEQXCQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6958332
• LogD (pH = 7.4): 3.692212
• Log P: 3.6959326
• 摩尔折射率: 109.1947 cm^3
• 极化性: 43.605022 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6