3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 430605
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cccc(c1)C#CC(O)(C)C)C)CC
• InChI: InChI=1S/C21H27N3O2/c1-6-18(7-2)24-19(15(3)14-22-24)23-20(25)17-10-8-9-16(13-17)11-12-21(4,5)26/h8-10,13-14,18,26H,6-7H2,1-5H3,(H,23,25)
• InChIKey: IRTMUQAOZWHJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]benzamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.519079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3177176
• LogD (pH = 7.4): 4.3177757
• Log P: 4.3177767
• 摩尔折射率: 114.5096 cm^3
• 极化性: 39.354836 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: 2.21
• LOG S: -3.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7