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

• ChemBase编号: 373679
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(ccn1)CC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1nccn1CC)C
• InChI: InChI=1S/C14H21N5/c1-4-7-19-11-13(12(3)17-19)9-15-10-14-16-6-8-18(14)5-2/h4,6,8,11,15H,1,5,7,9-10H2,2-3H3
• InChIKey: MNVWYXBZYLTVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethylimidazol-2-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-[(1-ethyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30608723
• LogD (pH = 7.4): 0.9444403
• Log P: 1.0817282
• 摩尔折射率: 88.5033 cm^3
• 极化性: 29.394852 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.52
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7