N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbutanamide

• ChemBase编号: 727127
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-18(15(20)8-5-9-23(16,21)22)11-13-10-17-19(12-13)14-6-3-2-4-7-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H2,16,21,22)
• InChIKey: UERVIRGNCZEVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbutanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07126646
• LogD (pH = 7.4): 0.07127845
• Log P: 0.07129809
• 摩尔折射率: 88.3196 cm^3
• 极化性: 34.988766 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.92
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7