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

• ChemBase编号: 834305
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCN1CCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCCN1CCCC1
• InChI: InChI=1S/C15H26N4/c1-3-8-19-13-15(14(2)17-19)12-16-7-6-11-18-9-4-5-10-18/h3,13,16H,1,4-12H2,2H3
• InChIKey: IFBMOMGVKOBGAL-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}[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(pyrrolidin-1-yl)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.032342
• LogD (pH = 7.4): -1.6173505
• Log P: 1.3064765
• 摩尔折射率: 92.3891 cm^3
• 极化性: 31.249783 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: 1.86
• LOG S: -1.69
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8