N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 384500
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H14N4O3S/c1-22-10-4-2-3-9(5-10)15-17-8-11(23-15)7-16-14(21)12-6-13(20)19-18-12/h2-6,8H,7H2,1H3,(H,16,21)(H2,18,19,20)
• InChIKey: BLDIBIZFMPZXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.9619126
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.052386876
• LogD (pH = 7.4): -0.5800341
• Log P: 0.6203348
• 摩尔折射率: 106.8357 cm^3
• 极化性: 32.742367 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.95
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5