3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 631989
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1c(NC(=O)NCCCn2c(C3CC3)ccn2)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1NC(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H23N5O3S/c1-18-26(24,25)16-6-3-2-5-14(16)21-17(23)19-10-4-12-22-15(9-11-20-22)13-7-8-13/h2-3,5-6,9,11,13,18H,4,7-8,10,12H2,1H3,(H2,19,21,23)
• InChIKey: KQHKDRNMJFOARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• 别名: 2-[({[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.718597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.843354
• LogD (pH = 7.4): 0.8418162
• Log P: 0.8436649
• 摩尔折射率: 111.7499 cm^3
• 极化性: 38.313976 Å^3
• 极化表面积: 105.12 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: 2.29
• LOG S: -3.91
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7