methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 632201
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H25N5O/c1-26(17-22-24-13-14-27(22)2)15-19-16-28(3)25-23(19)18-9-11-21(12-10-18)29-20-7-5-4-6-8-20/h4-14,16H,15,17H2,1-3H3
• InChIKey: GDOGJADVIUFKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-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-methylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[1-methyl-3-(4-phenoxyphenyl)-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): 2.572431
• LogD (pH = 7.4): 3.6833568
• Log P: 3.778711
• 摩尔折射率: 126.3002 cm^3
• 极化性: 45.429092 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.0
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7