3-{[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 655078
• 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(C)C)ccc1)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCCn1nccc1C1CC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-21(2)18(23)15-5-3-6-16(13-15)26(24,25)20-10-4-12-22-17(9-11-19-22)14-7-8-14/h3,5-6,9,11,13-14,20H,4,7-8,10,12H2,1-2H3
• InChIKey: FXDCXENVBXLRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[3-(5-cyclopropylpyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.882124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0135127
• LogD (pH = 7.4): 1.0125473
• Log P: 1.0138164
• 摩尔折射率: 112.1853 cm^3
• 极化性: 38.794136 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: 1.12
• LOG S: -2.9
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7