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

• ChemBase编号: 412574
• 分子式: C26H25N5O
• 平均质量: 423.5096
• 单一同位素质量: 423.20591045
• SMILES: n1(ncc(c1)CCNCc1c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H25N5O/c1-32-25-10-9-20-13-22(8-7-21(20)14-25)26-23(17-28-30-26)16-27-12-11-19-15-29-31(18-19)24-5-3-2-4-6-24/h2-10,13-15,17-18,27H,11-12,16H2,1H3,(H,28,30)
• InChIKey: ZIZZSLQSMHNELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6207955
• LogD (pH = 7.4): 2.6837208
• Log P: 4.7996125
• 摩尔折射率: 128.4003 cm^3
• 极化性: 51.900326 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -5.46
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7