{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 857477
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(cnc1)CC(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cncn1CC(C)C)C
• InChI: InChI=1S/C16H25N5/c1-5-6-21-11-15(14(4)19-21)7-17-8-16-9-18-12-20(16)10-13(2)3/h5,9,11-13,17H,1,6-8,10H2,2-4H3
• InChIKey: LETGEDYRVJJILL-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}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2898212
• LogD (pH = 7.4): 1.3431017
• Log P: 1.8160582
• 摩尔折射率: 98.0494 cm^3
• 极化性: 33.080917 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: 1.08
• LOG S: -1.21
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8