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

• ChemBase编号: 623602
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CNC(CN1CCCC1)(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(CN1CCCC1)(C)C)C
• InChI: InChI=1S/C16H28N4/c1-5-8-20-12-15(14(2)18-20)11-17-16(3,4)13-19-9-6-7-10-19/h5,12,17H,1,6-11,13H2,2-4H3
• InChIKey: OOHPBHZNHJWDIY-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}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methyl-1-pyrrolidin-1-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6356047
• LogD (pH = 7.4): -0.15069792
• Log P: 1.9436684
• 摩尔折射率: 96.5807 cm^3
• 极化性: 33.095196 Å^3
• 极化表面积: 33.09 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: 2.35
• LOG S: -2.21
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7