{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 458596
• 分子式: C26H25N5O
• 平均质量: 423.5096
• 单一同位素质量: 423.20591045
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C26H25N5O/c1-30(17-19-4-9-24(10-5-19)31-13-3-12-28-31)18-23-16-27-29-26(23)22-7-6-21-15-25(32-2)11-8-20(21)14-22/h3-16H,17-18H2,1-2H3,(H,27,29)
• InChIKey: ZCFGUUHQEMZVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.460054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9167514
• LogD (pH = 7.4): 3.6404922
• Log P: 4.8939996
• 摩尔折射率: 128.94 cm^3
• 极化性: 51.97868 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.58
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6