4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 443530
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]nc(c1)CN1CC(OCC1)Cc1cc(OC)ccc1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)19-12-16(21-22-19)13-23-8-9-25-18(14-23)11-15-6-5-7-17(10-15)24-4/h5-7,10,12,18H,8-9,11,13-14H2,1-4H3,(H,21,22)
• InChIKey: KPURDXAMWZAQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.915029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0382872
• LogD (pH = 7.4): 3.4531338
• Log P: 3.4620855
• 摩尔折射率: 100.8848 cm^3
• 极化性: 38.993313 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.27
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6