{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[4-(pyridin-2-yl)butyl]amine

• ChemBase编号: 372536
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCCc1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCCc1ccccn1)C
• InChI: InChI=1S/C17H24N4/c1-3-12-21-14-16(15(2)20-21)13-18-10-6-4-8-17-9-5-7-11-19-17/h3,5,7,9,11,14,18H,1,4,6,8,10,12-13H2,2H3
• InChIKey: DEGGIUCAPQGNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[4-(pyridin-2-yl)butyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[4-(pyridin-2-yl)butyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-pyridin-2-ylbutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1017869
• LogD (pH = 7.4): 0.4247497
• Log P: 2.38059
• 摩尔折射率: 97.9525 cm^3
• 极化性: 33.55121 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -0.78
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 9