3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 862157
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)25(14-20-16(3)23-24(7)17(20)4)21(26)19-10-8-9-18(13-19)11-12-22(5,6)27/h8-10,13,15,27H,14H2,1-7H3
• InChIKey: YUXLLEPKPFURJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.712738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9294605
• LogD (pH = 7.4): 2.9315054
• Log P: 2.931532
• 摩尔折射率: 118.8592 cm^3
• 极化性: 40.9271 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6