N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 616549
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1c(c(cc(c1C)C)C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C19H27N3O/c1-11-8-12(2)17(7)18(16(11)6)19(23)20-14(4)10-22-15(5)9-13(3)21-22/h8-9,14H,10H2,1-7H3,(H,20,23)
• InChIKey: VVNAEJMLGBMONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.849596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0753727
• LogD (pH = 7.4): 4.0782976
• Log P: 4.0783353
• 摩尔折射率: 107.3503 cm^3
• 极化性: 35.669056 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.34
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4