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

• ChemBase编号: 534418
• 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)CNC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C16H25N5/c1-5-7-15(16-17-8-10-20(16)4)18-11-14-12-21(9-6-2)19-13(14)3/h6,8,10,12,15,18H,2,5,7,9,11H2,1,3-4H3
• InChIKey: BQFRSQXNCRTOSD-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-(1-methyl-1H-imidazol-2-yl)butyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(1-methylimidazol-2-yl)butyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methyl-1H-imidazol-2-yl)butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6012235
• LogD (pH = 7.4): 2.0301428
• Log P: 2.2607756
• 摩尔折射率: 97.3736 cm^3
• 极化性: 33.081768 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: 0.99
• LOG S: -1.13
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8