2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

• ChemBase编号: 765654
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)Cc1c(C)n[nH]c1C)(C)C)C
• InChI: InChI=1S/C14H26N4O/c1-10-12(11(2)17-16-10)7-13(19)15-8-14(3,4)9-18(5)6/h7-9H2,1-6H3,(H,15,19)(H,16,17)
• InChIKey: OTXYUMBZQABOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.044079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.620917
• LogD (pH = 7.4): -1.2003112
• Log P: 0.7131224
• 摩尔折射率: 79.1569 cm^3
• 极化性: 29.965178 Å^3
• 极化表面积: 61.02 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: 0.63
• LOG S: -1.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6