N-ethyl-N-methyl-3-({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}sulfamoyl)benzamide

• ChemBase编号: 507638
• 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)N(CC)C)ccc1)NCC1(CC1)Cn1nccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-21(2)17(23)15-6-4-7-16(12-15)26(24,25)20-13-18(8-9-18)14-22-11-5-10-19-22/h4-7,10-12,20H,3,8-9,13-14H2,1-2H3
• InChIKey: RQYVKWACAJPHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-({[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• 别名: N-ethyl-N-methyl-3-[({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.880075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2550923
• LogD (pH = 7.4): 1.2539697
• Log P: 1.255243
• 摩尔折射率: 111.5479 cm^3
• 极化性: 38.87185 Å^3
• 极化表面积: 84.3 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: 0.74
• LOG S: -2.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7