3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 477487
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCCCn2ncc(c2)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-13-9-19-20(10-13)7-3-6-18-17(23)14-4-2-5-16(8-14)26(24,25)21-11-15(22)12-21/h2,4-5,8-10,15,22H,3,6-7,11-12H2,1H3,(H,18,23)
• InChIKey: RIOSDCHMYLXBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.928301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.101923026
• LogD (pH = 7.4): 0.10204557
• Log P: 0.10204725
• 摩尔折射率: 108.8769 cm^3
• 极化性: 37.62168 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6