3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 857487
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCC2)ccc1)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c1-21-11-14(9-19-21)10-20-26(23,24)16-4-2-3-15(7-16)17(22)18-8-13-5-6-25-12-13/h2-4,7,9,11,13,20H,5-6,8,10,12H2,1H3,(H,18,22)
• InChIKey: YYDMKSWTNFEHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.048280913
• LogD (pH = 7.4): 0.047073077
• Log P: 0.048377093
• 摩尔折射率: 109.1974 cm^3
• 极化性: 37.68511 Å^3
• 极化表面积: 102.32 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: -0.26
• LOG S: -3.05
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6