{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 818994
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: n1(c(c(cn1)C(NCc1c(cc(c(c1)OC)OC)OC)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc(OC)c(cc1OC)OC)C
• InChI: InChI=1S/C23H29N3O4/c1-15(24-13-17-11-22(29-5)23(30-6)12-21(17)28-4)20-14-25-26(16(20)2)18-7-9-19(27-3)10-8-18/h7-12,14-15,24H,13H2,1-6H3
• InChIKey: XTJNFVXFOKODNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2,4,5-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9871735
• LogD (pH = 7.4): 2.711581
• Log P: 3.3273375
• 摩尔折射率: 117.7016 cm^3
• 极化性: 45.87405 Å^3
• 极化表面积: 66.77 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: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 66.77 Å^2
• 可自由旋转的化学键: 5