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

• ChemBase编号: 615520
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H25N5/c1-17-5-8-20(13-18(17)2)23-21(14-24-26-23)16-27(3)15-19-6-9-22(10-7-19)28-12-4-11-25-28/h4-14H,15-16H2,1-3H3,(H,24,26)
• InChIKey: JADVXOWQKQWGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 14.508245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1115992
• LogD (pH = 7.4): 3.8352811
• Log P: 5.0890365
• 摩尔折射率: 116.109 cm^3
• 极化性: 45.441154 Å^3

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.36