{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 780667
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1[nH]cc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-17-13-24-22(25-17)16-27(2)14-19-15-28(20-9-5-4-6-10-20)26-23(19)18-8-7-11-21(12-18)29-3/h4-13,15H,14,16H2,1-3H3,(H,24,25)
• InChIKey: BLIVRBRFSRINMM-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)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4231677
• LogD (pH = 7.4): 3.593222
• Log P: 3.6864052
• 摩尔折射率: 115.6757 cm^3
• 极化性: 46.161583 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.79
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6