3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 714434
• 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)N(CCc2cn(nc2)C)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-19(7-6-13-9-18-20(2)10-13)17(23)14-4-3-5-16(8-14)26(24,25)21-11-15(22)12-21/h3-5,8-10,15,22H,6-7,11-12H2,1-2H3
• InChIKey: UZDSEUONFFJGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036346413
• LogD (pH = 7.4): -0.03624567
• Log P: -0.036244363
• 摩尔折射率: 109.1456 cm^3
• 极化性: 37.617104 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.54
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5