4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-propylbenzamide

• ChemBase编号: 404437
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O/c1-4-11-18-17(21)15-8-5-14(6-9-15)7-10-16-12(2)19-20-13(16)3/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: VMZILCATYALZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167952
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0946362
• LogD (pH = 7.4): 3.0983236
• Log P: 3.0983708
• 摩尔折射率: 87.0725 cm^3
• 极化性: 32.136433 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.2
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6