{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine

• ChemBase编号: 701873
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1noc(c1)CC(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1noc(c1)CC(C)C
• InChI: InChI=1S/C16H24N4O/c1-5-6-20-11-14(13(4)18-20)9-17-10-15-8-16(21-19-15)7-12(2)3/h5,8,11-12,17H,1,6-7,9-10H2,2-4H3
• InChIKey: NTYNJJJVOMLYAC-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}({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-isobutylisoxazol-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): 1.0038983
• LogD (pH = 7.4): 2.3187928
• Log P: 2.4462366
• 摩尔折射率: 96.3193 cm^3
• 极化性: 32.2459 Å^3
• 极化表面积: 55.88 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.56
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8