3-[4-(propylsulfamoyl)phenyl]-1-[1-(pyridin-3-yl)propan-2-yl]urea

• ChemBase编号: 453207
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(Cc2cnccc2)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-10-20-26(24,25)17-8-6-16(7-9-17)22-18(23)21-14(2)12-15-5-4-11-19-13-15/h4-9,11,13-14,20H,3,10,12H2,1-2H3,(H2,21,22,23)
• InChIKey: CRLUAOTVMGKLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(propylsulfamoyl)phenyl]-1-[1-(pyridin-3-yl)propan-2-yl]urea
• IUPAC传统名: 3-[4-(propylsulfamoyl)phenyl]-1-[1-(pyridin-3-yl)propan-2-yl]urea
• 别名: 4-({[(1-methyl-2-pyridin-3-ylethyl)amino]carbonyl}amino)-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196298
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9316058
• LogD (pH = 7.4): 2.0202463
• Log P: 2.0221608
• 摩尔折射率: 102.4511 cm^3
• 极化性: 39.5332 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 2.68
• LOG S: -2.93
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7