{[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 832868
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1([nH]ncc1)CN(Cc1cc(c(OC(CC)C)cc1)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC(CC)C)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C18H27N3O2/c1-5-14(3)23-17-8-7-15(11-18(17)22-6-2)12-21(4)13-16-9-10-19-20-16/h7-11,14H,5-6,12-13H2,1-4H3,(H,19,20)
• InChIKey: YQZCQASBOLVJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-ethoxy-4-(sec-butoxy)phenyl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: (4-sec-butoxy-3-ethoxybenzyl)methyl(1H-pyrazol-5-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.998337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5251716
• LogD (pH = 7.4): 2.9986517
• Log P: 3.2006717
• 摩尔折射率: 94.1446 cm^3
• 极化性: 36.1793 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.41
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 9