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

• ChemBase编号: 373995
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(c(cn1)C(NCc1ccc(n2nccc2)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H23N5/c1-17(22-16-25-27(18(22)2)21-7-4-3-5-8-21)23-15-19-9-11-20(12-10-19)26-14-6-13-24-26/h3-14,16-17,23H,15H2,1-2H3
• InChIKey: DPGJKTOFUCQNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1514757
• LogD (pH = 7.4): 2.775433
• Log P: 4.043841
• 摩尔折射率: 110.2105 cm^3
• 极化性: 42.963737 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.79
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6