{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine

• ChemBase编号: 517808
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(cc1)OCC)CC=C)CC
• Canonical SMILES: C=CCc1cc(CNC(c2ccnn2C)CC)ccc1OCC
• InChI: InChI=1S/C19H27N3O/c1-5-8-16-13-15(9-10-19(16)23-7-3)14-20-17(6-2)18-11-12-21-22(18)4/h5,9-13,17,20H,1,6-8,14H2,2-4H3
• InChIKey: PXRLZPKTVJZLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: (3-allyl-4-ethoxybenzyl)[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2022429
• LogD (pH = 7.4): 2.9247105
• Log P: 3.8407338
• 摩尔折射率: 107.1414 cm^3
• 极化性: 37.040718 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.16
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9