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

• ChemBase编号: 418448
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n1(c(c(cn1)C(NCc1c(cc(n2nccc2)cc1)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C24H27N5O/c1-17-14-22(28-13-5-12-26-28)7-6-20(17)15-25-18(2)24-16-27-29(19(24)3)21-8-10-23(30-4)11-9-21/h5-14,16,18,25H,15H2,1-4H3
• InChIKey: NGVPFMYPTHUHPL-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-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4687463
• LogD (pH = 7.4): 3.0632174
• Log P: 4.3995914
• 摩尔折射率: 121.7149 cm^3
• 极化性: 47.208508 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.97
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6