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

• ChemBase编号: 612872
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-4-12-26-17-21(18(2)24-26)16-25(14-19-8-7-11-23-13-19)15-20-9-5-6-10-22(20)27-3/h4-11,13,17H,1,12,14-16H2,2-3H3
• InChIKey: GQSNOYXTHRLNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.069862
• LogD (pH = 7.4): 3.2025542
• Log P: 3.2787251
• 摩尔折射率: 120.7898 cm^3
• 极化性: 42.051086 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.94
• LOG S: -2.05
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9