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

• ChemBase编号: 720320
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(nn(c1)CC)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H27N3O2/c1-4-25-14-20(16(2)23-25)13-24-9-10-27-22(15-24)19-6-5-18-12-21(26-3)8-7-17(18)11-19/h5-8,11-12,14,22H,4,9-10,13,15H2,1-3H3
• InChIKey: VQMFHLJLUABOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(1-ethyl-3-methyl-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): 1.7595702
• LogD (pH = 7.4): 3.0944016
• Log P: 3.228226
• 摩尔折射率: 119.1149 cm^3
• 极化性: 42.829903 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: 3.26
• LOG S: -3.64
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5