3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]sulfonyl}-N-propylbenzamide

• ChemBase编号: 830890
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CC(n2nc(cc2C)C)C1)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-8-19-18(23)15-6-5-7-17(10-15)26(24,25)21-11-16(12-21)22-14(3)9-13(2)20-22/h5-7,9-10,16H,4,8,11-12H2,1-3H3,(H,19,23)
• InChIKey: UGGCMAFSYFIEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]sulfonyl}-N-propylbenzamide
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-ylsulfonyl]-N-propylbenzamide
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]sulfonyl}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 14.011564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4263383
• LogD (pH = 7.4): 1.4289958
• Log P: 1.42903
• 摩尔折射率: 111.6918 cm^3
• 极化性: 38.71717 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.3
• LOG S: -3.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5