[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 572106
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(n(nc1C)CCC)C)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1c(C)nn(c1C)CCC)C
• InChI: InChI=1S/C17H27N5/c1-6-8-21-12-16(13(3)19-21)10-18-11-17-14(4)20-22(9-7-2)15(17)5/h6,12,18H,1,7-11H2,2-5H3
• InChIKey: KUEBTZDJEYPTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37833652
• LogD (pH = 7.4): 1.3539298
• Log P: 2.1846697
• 摩尔折射率: 114.4934 cm^3
• 极化性: 34.7568 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 1.39
• LOG S: -1.57
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8