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

• ChemBase编号: 555094
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNCc1cn(nc1C)CC=C
• InChI: InChI=1S/C16H26N4/c1-4-7-19-9-6-15(12-19)10-17-11-16-13-20(8-5-2)18-14(16)3/h4-5,13,15,17H,1-2,6-12H2,3H3
• InChIKey: JQDSISWCNPCQJZ-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-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1-allylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7061648
• LogD (pH = 7.4): -1.0693346
• Log P: 1.6377195
• 摩尔折射率: 96.6956 cm^3
• 极化性: 32.859035 Å^3
• 极化表面积: 33.09 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: 1.34
• LOG S: -1.34
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8