3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 523613
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(NCc1c(n(nc1)C)C)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-13-15(11-18-21(13)3)12-19-26(23,24)16-7-5-6-14(10-16)17(22)20(2)8-9-25-4/h5-7,10-11,19H,8-9,12H2,1-4H3
• InChIKey: BTOPZNAOTHKHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC传统名: 3-{[(1,5-dimethylpyrazol-4-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide
• 别名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-N-(2-methoxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.86696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40561104
• LogD (pH = 7.4): 0.40455067
• Log P: 0.40586406
• 摩尔折射率: 111.6936 cm^3
• 极化性: 38.323605 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7