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

• ChemBase编号: 761241
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H23N5O/c1-26(8-7-15-11-22-23-12-15)14-19-13-24-25-21(19)18-4-3-17-10-20(27-2)6-5-16(17)9-18/h3-6,9-13H,7-8,14H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: RUSPQNAYPPKFNK-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)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.423695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14907317
• LogD (pH = 7.4): 1.688525
• Log P: 3.401026
• 摩尔折射率: 109.0207 cm^3
• 极化性: 43.395847 Å^3
• 极化表面积: 69.83 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.11
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6