N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 530698
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-20(2,3)18-13-17(22-23-18)14-24(6)19(25)16-9-7-8-15(12-16)10-11-21(4,5)26/h7-9,12-13,26H,14H2,1-6H3,(H,22,23)
• InChIKey: OGUDYVIKIPLEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.63382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5538867
• LogD (pH = 7.4): 3.5544417
• Log P: 3.554449
• 摩尔折射率: 102.906 cm^3
• 极化性: 39.244816 Å^3
• 极化表面积: 69.22 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: 2.01
• LOG S: -3.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6