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

• ChemBase编号: 463735
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c(nn(c1)CC=C)C)CNC(Cc1nccnc1)C
• Canonical SMILES: CC(NCc1cn(nc1C)CC=C)Cc1cnccn1
• InChI: InChI=1S/C15H21N5/c1-4-7-20-11-14(13(3)19-20)9-18-12(2)8-15-10-16-5-6-17-15/h4-6,10-12,18H,1,7-9H2,2-3H3
• InChIKey: ATWHYALNENEJQB-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-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1974027
• LogD (pH = 7.4): -0.7343508
• Log P: 0.84626263
• 摩尔折射率: 90.8584 cm^3
• 极化性: 30.794992 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.66
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7