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

• ChemBase编号: 411034
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C23H25N5O/c1-26(14-18-13-24-27(2)15-18)16-20-17-28(3)25-23(20)19-9-11-22(12-10-19)29-21-7-5-4-6-8-21/h4-13,15,17H,14,16H2,1-3H3
• InChIKey: AAWCSCAVVMSXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.741695
• LogD (pH = 7.4): 3.4747314
• Log P: 4.0281987
• 摩尔折射率: 138.0251 cm^3
• 极化性: 45.421265 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 3.87
• LOG S: -4.11
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7