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

• ChemBase编号: 561244
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCCc1nc(c[nH]1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C23H25N5O/c1-17-14-25-22(26-17)12-13-24-15-19-16-28(2)27-23(19)18-8-10-21(11-9-18)29-20-6-4-3-5-7-20/h3-11,14,16,24H,12-13,15H2,1-2H3,(H,25,26)
• InChIKey: HMDXNSVTXGXPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methyl-1H-imidazol-2-yl)ethyl]({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4-methyl-1H-imidazol-2-yl)ethyl]({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 2-(4-methyl-1H-imidazol-2-yl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6196919
• LogD (pH = 7.4): 1.505909
• Log P: 3.54037
• 摩尔折射率: 125.3997 cm^3
• 极化性: 45.355644 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.23
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8