N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 327269
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-11-15(2)23(22-14)16(3)13-21-19(24)18-8-6-7-17(12-18)9-10-20(4,5)25/h6-8,11-12,16,25H,13H2,1-5H3,(H,21,24)
• InChIKey: YCSSYWSMTFOIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6716795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4255066
• LogD (pH = 7.4): 2.42826
• Log P: 2.4282956
• 摩尔折射率: 108.6903 cm^3
• 极化性: 37.32826 Å^3
• 极化表面积: 67.15 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: 1.6
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6