[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine

• ChemBase编号: 766451
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-17(14(2)20-19-13)8-9-21(3)11-15-6-7-18(23-5)16(10-15)12-22-4/h6-7,10H,8-9,11-12H2,1-5H3,(H,19,20)
• InChIKey: UAPVBTHVGHFCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93632615
• LogD (pH = 7.4): 0.64320976
• Log P: 2.2809978
• 摩尔折射率: 95.4272 cm^3
• 极化性: 35.951836 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.86
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8