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

• ChemBase编号: 698608
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)c1cc(=O)n([nH]1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)17-19-13(11-25-17)10-21(3)18(24)15-9-16(23)22(20-15)14-7-5-4-6-8-14/h4-9,11-12,20H,10H2,1-3H3
• InChIKey: YHZFKPIQDIJOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0121417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6354232
• LogD (pH = 7.4): 0.9765814
• Log P: 2.1741657
• 摩尔折射率: 108.1777 cm^3
• 极化性: 36.78045 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5