3-[(cyclopropylmethyl)sulfamoyl]-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 663775
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n(nc2)CC)C)ccc1)NCC1CC1
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C18H24N4O3S/c1-3-22-13(2)16(12-20-22)11-19-18(23)15-5-4-6-17(9-15)26(24,25)21-10-14-7-8-14/h4-6,9,12,14,21H,3,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: MMNXEZPOPSJFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylmethyl)sulfamoyl]-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(cyclopropylmethylsulfamoyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-{[(cyclopropylmethyl)amino]sulfonyl}-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.882999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3663077
• LogD (pH = 7.4): 1.3652829
• Log P: 1.3665488
• 摩尔折射率: 112.444 cm^3
• 极化性: 38.714043 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.94
• LOG S: -3.6
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7