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

• ChemBase编号: 863033
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1([nH]ncc1)CN(Cc1cc(c(cc1)OCC)CC=C)C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H23N3O/c1-4-6-15-11-14(7-8-17(15)21-5-2)12-20(3)13-16-9-10-18-19-16/h4,7-11H,1,5-6,12-13H2,2-3H3,(H,18,19)
• InChIKey: RTFMMXBPEXAVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3217932
• LogD (pH = 7.4): 2.8879359
• Log P: 3.1610081
• 摩尔折射率: 88.2773 cm^3
• 极化性: 33.4331 Å^3
• 极化表面积: 41.15 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: 3.36
• LOG S: -3.15
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8