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

• ChemBase编号: 788507
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H27N5/c1-6-8-21-13-17(16(4)19-21)12-20(5)9-7-10-22-15(3)11-14(2)18-22/h6,11,13H,1,7-10,12H2,2-5H3
• InChIKey: ICGBQODDGUPRFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.062719
• LogD (pH = 7.4): 0.6894773
• Log P: 1.8255948
• 摩尔折射率: 114.8573 cm^3
• 极化性: 34.760777 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.26
• LOG S: -2.32
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8