N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 674802
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N4O/c1-4-9-17-15-8-6-5-7-13(15)16(21)18-10-14-11(2)19-20-12(14)3/h4-8,17H,1,9-10H2,2-3H3,(H,18,21)(H,19,20)
• InChIKey: LHFDXPYJBOYLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.826516
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.257785
• LogD (pH = 7.4): 2.2611358
• Log P: 2.2611787
• 摩尔折射率: 87.4308 cm^3
• 极化性: 31.346777 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.38
• LOG S: -3.31
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6