N-tert-butyl-2-methyl-3-[2-(1H-pyrazol-1-yl)butanamido]benzamide

• ChemBase编号: 679831
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C(n1nccc1)CC)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-6-16(23-12-8-11-20-23)18(25)21-15-10-7-9-14(13(15)2)17(24)22-19(3,4)5/h7-12,16H,6H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: BDXLQJJGDNKOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(1H-pyrazol-1-yl)butanamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(pyrazol-1-yl)butanamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-{[2-(1H-pyrazol-1-yl)butanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.981345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0462704
• LogD (pH = 7.4): 3.0463727
• Log P: 3.046375
• 摩尔折射率: 111.1631 cm^3
• 极化性: 37.257797 Å^3
• 极化表面积: 76.02 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: 1.82
• LOG S: -3.25
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6