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

• ChemBase编号: 684422
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H20N4O4S/c1-19-10-12(9-18-19)8-17-16(22)13-2-4-15(5-3-13)25(23,24)20-7-6-14(21)11-20/h2-5,9-10,14,21H,6-8,11H2,1H3,(H,17,22)
• InChIKey: OWCSBSSQDQYVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48870263
• LogD (pH = 7.4): -0.48862305
• Log P: -0.4886219
• 摩尔折射率: 104.3593 cm^3
• 极化性: 35.787308 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4