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

• ChemBase编号: 679341
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cn(nc1)CC)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C19H25N5O/c1-4-23-14-17(11-21-23)13-22(2)12-16-6-7-19(25-3)18(10-16)15-24-9-5-8-20-24/h5-11,14H,4,12-13,15H2,1-3H3
• InChIKey: GSPZAORXPXIGPT-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-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16309609
• LogD (pH = 7.4): 1.8887326
• Log P: 2.4184456
• 摩尔折射率: 122.8445 cm^3
• 极化性: 38.05672 Å^3
• 极化表面积: 48.11 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: 1.8
• LOG S: -2.2
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8