methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 543742
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H26N4O/c1-19-15-26-14-13-21(19)16-28(2)17-22-18-29(3)27-25(22)20-9-11-24(12-10-20)30-23-7-5-4-6-8-23/h4-15,18H,16-17H2,1-3H3
• InChIKey: UXRXHIFTWWKTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[(3-methylpyridin-4-yl)methyl]amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.227529
• LogD (pH = 7.4): 4.0049787
• Log P: 4.8960876
• 摩尔折射率: 132.006 cm^3
• 极化性: 47.757214 Å^3
• 极化表面积: 43.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.94
• 极化表面积: 43.18 Å^2