3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea

• ChemBase编号: 709849
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(cc1)F)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-22(9-12-8-14(20-19-12)10-3-4-10)16(23)18-15-7-11(5-6-13(15)17)21-26(2,24)25/h5-8,10,21H,3-4,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: DLBYEHYXUAWHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)-3-methylurea
• 别名: N-[3-({[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]carbonyl}amino)-4-fluorophenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.680849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.57391715
• LogD (pH = 7.4): 0.57204896
• Log P: 0.57406354
• 摩尔折射率: 96.4116 cm^3
• 极化性: 36.258797 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5