4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 467402
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(cn(nc1)CC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H25N3O2/c1-3-24-14-16(12-22-24)13-23-8-9-26-21(15-23)19-5-4-18-11-20(25-2)7-6-17(18)10-19/h4-7,10-12,14,21H,3,8-9,13,15H2,1-2H3
• InChIKey: VWFWCIVMXOQETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(1-ethylpyrazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8144377
• LogD (pH = 7.4): 3.0069766
• Log P: 3.0968559
• 摩尔折射率: 114.5234 cm^3
• 极化性: 41.06682 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.15
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5