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

• ChemBase编号: 828140
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)ccc(c1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CNC(c1cnn(c1C)c1ccccc1)C)n1cccn1
• InChI: InChI=1S/C23H25N5/c1-17-10-11-23(27-13-7-12-25-27)20(14-17)15-24-18(2)22-16-26-28(19(22)3)21-8-5-4-6-9-21/h4-14,16,18,24H,15H2,1-3H3
• InChIKey: UQMCKPLIGNKXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[5-methyl-2-(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): 1.64211
• LogD (pH = 7.4): 3.2492986
• Log P: 4.5572624
• 摩尔折射率: 115.2517 cm^3
• 极化性: 44.729164 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: 3.8
• LOG S: -5.54
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6