[(5-ethylpyridin-2-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 557397
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C24H26N4O/c1-4-17-5-9-22(25-13-17)16-28(2)15-21-14-26-27-24(21)20-7-6-19-12-23(29-3)10-8-18(19)11-20/h5-14H,4,15-16H2,1-3H3,(H,26,27)
• InChIKey: QMZOAQYYOGXXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.460044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8972552
• LogD (pH = 7.4): 4.4042907
• Log P: 4.6299706
• 摩尔折射率: 117.5414 cm^3
• 极化性: 47.58489 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 4.26
• LOG S: -4.26
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5