4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine

• ChemBase编号: 376979
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-13-17(14(2)19-18-13)24(21,22)20-10-11-23-16(12-20)9-8-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,18,19)
• InChIKey: URWSFXVMQMEPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9605314
• LogD (pH = 7.4): 1.9605995
• Log P: 1.9607139
• 摩尔折射率: 94.1512 cm^3
• 极化性: 36.498806 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.83
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4