N-{4-fluoro-3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 445886
• 分子式: C16H20FN5O2S
• 平均质量: 365.4257032
• 单一同位素质量: 365.13217413
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc(NC(=O)CC)ccc1F)C)SC
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCc1cnc(n1C)SC)F
• InChI: InChI=1S/C16H20FN5O2S/c1-4-14(23)20-10-5-6-12(17)13(7-10)21-15(24)18-8-11-9-19-16(25-3)22(11)2/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H2,18,21,24)
• InChIKey: WROTVYAHIUPDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-{4-fluoro-3-[({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-(4-fluoro-3-{[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.387274
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1495004
• LogD (pH = 7.4): 2.24278
• Log P: 2.2441823
• 摩尔折射率: 98.7745 cm^3
• 极化性: 35.88092 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6