{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 359913
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n1(c(c(cn1)C(NCc1cc(Cn2nccc2)c(cc1)OC)C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H27N5O/c1-18(23-16-27-29(19(23)2)22-8-5-4-6-9-22)25-15-20-10-11-24(30-3)21(14-20)17-28-13-7-12-26-28/h4-14,16,18,25H,15,17H2,1-3H3
• InChIKey: PHKRWJYRKKODHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1199415
• LogD (pH = 7.4): 2.7798781
• Log P: 3.9526846
• 摩尔折射率: 131.828 cm^3
• 极化性: 46.513298 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.83
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7