[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 726603
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(ncnn1CC)CN(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1ncnn1CC)C
• InChI: InChI=1S/C17H22N6O/c1-4-22-17(18-13-20-22)12-21(2)10-14-9-19-23(11-14)15-6-5-7-16(8-15)24-3/h5-9,11,13H,4,10,12H2,1-3H3
• InChIKey: NFIPKPFNKFWARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl]({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4194977
• LogD (pH = 7.4): 1.7326845
• Log P: 1.7385777
• 摩尔折射率: 106.1913 cm^3
• 极化性: 36.090603 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.86
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7