{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 659284
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1C)C)Cn1ncnc1)CCOC
• Canonical SMILES: COCCN(Cc1cc(Cn2cncn2)c(cc1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N6O/c1-16-7-17(2)20(13-26-15-21-14-23-26)8-19(16)12-25(5-6-27-4)11-18-9-22-24(3)10-18/h7-10,14-15H,5-6,11-13H2,1-4H3
• InChIKey: RCJMWUVXKMNYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20009214
• LogD (pH = 7.4): 1.9390479
• Log P: 2.5126565
• 摩尔折射率: 131.9327 cm^3
• 极化性: 40.717773 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.74
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9