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

• ChemBase编号: 474848
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c(n(nc1)C)C)CN(Cc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H20N6/c1-13-15(8-18-21(13)3)10-20(2)9-14-4-6-16(7-5-14)22-12-17-11-19-22/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: AELUNFRNIYNVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7889137
• LogD (pH = 7.4): 0.9738669
• Log P: 1.665836
• 摩尔折射率: 100.8022 cm^3
• 极化性: 33.494793 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5