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

• ChemBase编号: 608984
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1C)C)Cn1ncnc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(Cn2cncn2)c(cc1C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H30N6/c1-16(2)9-26(11-19-8-23-25(5)10-19)12-20-7-21(18(4)6-17(20)3)13-27-15-22-14-24-27/h6-8,10,14-16H,9,11-13H2,1-5H3
• InChIKey: DVYCSWLICDPUQD-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}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6441075
• LogD (pH = 7.4): 2.2725792
• Log P: 3.8039353
• 摩尔折射率: 134.6334 cm^3
• 极化性: 41.872242 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.92
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8