ethyl({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 321749
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(n2nccc2)ccc(c1)OC)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C20H27N5O/c1-6-24(14-19-15(2)22-23(4)16(19)3)13-17-12-18(26-5)8-9-20(17)25-11-7-10-21-25/h7-12H,6,13-14H2,1-5H3
• InChIKey: VIMCCWABQOHKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07374598
• LogD (pH = 7.4): 1.8479038
• Log P: 2.6828625
• 摩尔折射率: 117.4314 cm^3
• 极化性: 40.50166 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.38
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7