{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 354961
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C(c1ccncn1)C)C)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-18(23-12-13-25-17-26-23)28(2)15-20-16-29(21-9-5-4-6-10-21)27-24(20)19-8-7-11-22(14-19)30-3/h4-14,16-18H,15H2,1-3H3
• InChIKey: DJIGQKHESFWLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8146162
• LogD (pH = 7.4): 4.180619
• Log P: 4.3270645
• 摩尔折射率: 119.4384 cm^3
• 极化性: 47.64025 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.88
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6