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

• ChemBase编号: 416335
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-11-19-12)8-5-9-18-17(23)14-10-16(22)21(20-14)13-6-3-2-4-7-13/h2-4,6-7,10-11,20H,5,8-9H2,1H3,(H,18,23)
• InChIKey: MYNVTGVZHATOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.058041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9887157
• LogD (pH = 7.4): 0.3048174
• Log P: 1.4994704
• 摩尔折射率: 104.0467 cm^3
• 极化性: 34.945023 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6