4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 855957
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1)CC)C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-3-23-17(2)19(14-21-23)15-22-12-13-24-20(16-22)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,14,20H,3,7,10-13,15-16H2,1-2H3
• InChIKey: PQTVCKORANISEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2634077
• LogD (pH = 7.4): 3.5315633
• Log P: 3.6424103
• 摩尔折射率: 110.7167 cm^3
• 极化性: 38.25157 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.75
• LOG S: -3.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6