4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]benzamide

• ChemBase编号: 548468
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC(Cc2sccc2)CO)cc1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-10-15(2)23(22-14)18-7-5-17(6-8-18)20(25)21-12-16(13-24)11-19-4-3-9-26-19/h3-10,16,24H,11-13H2,1-2H3,(H,21,25)
• InChIKey: GWFRMVHLAJUTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-hydroxy-2-(2-thienylmethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.112005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8034325
• LogD (pH = 7.4): 2.804731
• Log P: 2.8047476
• 摩尔折射率: 105.45 cm^3
• 极化性: 39.990467 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7