[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 319288
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)CCNCc1c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCCn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O/c1-15-10-16(2)27(26-15)9-8-23-13-20-14-24-25-22(20)19-5-4-18-12-21(28-3)7-6-17(18)11-19/h4-7,10-12,14,23H,8-9,13H2,1-3H3,(H,24,25)
• InChIKey: SDZGTGMHENZCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.462268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23628844
• LogD (pH = 7.4): 1.7318071
• Log P: 3.2611723
• 摩尔折射率: 123.4046 cm^3
• 极化性: 45.073948 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 3.38
• LOG S: -4.14
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6