3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-(naphthalen-1-yl)propanamide

• ChemBase编号: 509910
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CNCCC(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCC(=O)Nc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O/c1-3-13-25-15-18(16(2)24-25)14-22-12-11-21(26)23-20-10-6-8-17-7-4-5-9-19(17)20/h3-10,15,22H,1,11-14H2,2H3,(H,23,26)
• InChIKey: ROPDFHLEYNELOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-(naphthalen-1-yl)propanamide
• IUPAC传统名: 3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-N-(naphthalen-1-yl)propanamide
• 别名: 3-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-1-naphthylpropanamide

理论计算性质

JChem

• Acid pKa: 13.416607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1217897
• LogD (pH = 7.4): 1.7784139
• Log P: 2.9608493
• 摩尔折射率: 117.4751 cm^3
• 极化性: 41.416183 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8