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

• ChemBase编号: 572779
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCCN1CCCCCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCCN1CCCCCC1)C)C
• InChI: InChI=1S/C18H32N4/c1-4-10-22-16-18(17(2)19-22)15-20(3)11-9-14-21-12-7-5-6-8-13-21/h4,16H,1,5-15H2,2-3H3
• InChIKey: HBBYIZJQQPSHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(azepan-1-yl)propyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [3-(azepan-1-yl)propyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-azepan-1-yl-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.280204
• LogD (pH = 7.4): -0.30849594
• Log P: 2.5786617
• 摩尔折射率: 106.8858 cm^3
• 极化性: 36.786465 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.49
• LOG S: -3.39
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8