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

• ChemBase编号: 612110
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c(c[nH]n1)CNCc1n[nH]c(c1)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-15-8-9-18(10-16(15)2)22-19(13-24-27-22)12-23-14-20-11-21(26-25-20)17-6-4-3-5-7-17/h3-11,13,23H,12,14H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: AYCMYTPEOFAXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.521576
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3731146
• LogD (pH = 7.4): 4.071136
• Log P: 4.5730524
• 摩尔折射率: 110.6315 cm^3
• 极化性: 44.30467 Å^3
• 极化表面积: 69.39 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: 3
• 质子供体: 3
• Log P: 3.71
• LOG S: -4.74
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6