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

• ChemBase编号: 626216
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C23H25N5O2/c1-27(15-17-6-4-7-19(12-17)28-11-5-10-25-28)16-18-14-24-26-23(18)21-9-8-20(29-2)13-22(21)30-3/h4-14H,15-16H2,1-3H3,(H,24,26)
• InChIKey: AQNRILWSWLJIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.310787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65298086
• LogD (pH = 7.4): 2.3247466
• Log P: 3.7468514
• 摩尔折射率: 118.953 cm^3
• 极化性: 46.87299 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.35
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6