{[4-(benzyloxy)-3-methoxyphenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 575167
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: n1(c(c(cn1)C(NCc1cc(c(OCc2ccccc2)cc1)OC)C)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C27H29N3O2/c1-20(25-18-29-30(21(25)2)24-12-8-5-9-13-24)28-17-23-14-15-26(27(16-23)31-3)32-19-22-10-6-4-7-11-22/h4-16,18,20,28H,17,19H2,1-3H3
• InChIKey: FUGKFDCXVURYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(benzyloxy)-3-methoxyphenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[4-(benzyloxy)-3-methoxyphenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[4-(benzyloxy)-3-methoxybenzyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6103892
• LogD (pH = 7.4): 4.3028326
• Log P: 5.367153
• 摩尔折射率: 129.3878 cm^3
• 极化性: 50.489513 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.55
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8