[(1-ethyl-1H-pyrazol-4-yl)methyl]({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 383370
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(cn(nc1)CC)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C18H24N6O/c1-4-23-11-16(8-20-23)10-22(2)9-15-5-6-18(25-3)17(7-15)12-24-14-19-13-21-24/h5-8,11,13-14H,4,9-10,12H2,1-3H3
• InChIKey: HGFWKCNNKRANGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51998484
• LogD (pH = 7.4): 1.2048649
• Log P: 1.731926
• 摩尔折射率: 122.0186 cm^3
• 极化性: 37.174244 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.65
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8