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

• ChemBase编号: 382300
• 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(CCc1c[nH]nc1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCc1c[nH]nc1)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-27(12-11-18-14-24-25-15-18)16-20-17-28(21-8-4-3-5-9-21)26-23(20)19-7-6-10-22(13-19)29-2/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,24,25)
• InChIKey: HAENZBNUOAHNMV-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)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9684391
• LogD (pH = 7.4): 2.5384507
• Log P: 4.193184
• 摩尔折射率: 117.2448 cm^3
• 极化性: 46.154873 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 3.78
• LOG S: -4.65
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7