{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 380585
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CN(CCc1c[nH]nc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C24H27N5/c1-18-9-10-19(2)23(13-18)29-17-22(24(27-29)21-7-5-4-6-8-21)16-28(3)12-11-20-14-25-26-15-20/h4-10,13-15,17H,11-12,16H2,1-3H3,(H,25,26)
• InChIKey: SBVYVSUDEFVVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1528575
• LogD (pH = 7.4): 3.7227712
• Log P: 5.377698
• 摩尔折射率: 120.864 cm^3
• 极化性: 47.211403 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.6
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7