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

• ChemBase编号: 455309
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(nccc1)OCC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cccnc1OCC)C
• InChI: InChI=1S/C16H22N4O/c1-4-9-20-12-15(13(3)19-20)11-17-10-14-7-6-8-18-16(14)21-5-2/h4,6-8,12,17H,1,5,9-11H2,2-3H3
• InChIKey: QMLYKNPAGSCAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.036875173
• LogD (pH = 7.4): 1.6507677
• Log P: 2.1224697
• 摩尔折射率: 95.9446 cm^3
• 极化性: 32.442852 Å^3
• 极化表面积: 51.97 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: 1.63
• LOG S: -1.67
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8