N-{4-fluoro-3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 387616
• 分子式: C15H19FN6O2S
• 平均质量: 366.4137632
• 单一同位素质量: 366.1274231
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCCSc1[nH]nc(n1)C)F
• InChI: InChI=1S/C15H19FN6O2S/c1-3-13(23)19-10-4-5-11(16)12(8-10)20-14(24)17-6-7-25-15-18-9(2)21-22-15/h4-5,8H,3,6-7H2,1-2H3,(H,19,23)(H2,17,20,24)(H,18,21,22)
• InChIKey: JRILWZPDFMTCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-{4-fluoro-3-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-(4-fluoro-3-{[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.357184
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.449692
• LogD (pH = 7.4): 2.40617
• Log P: 2.4502923
• 摩尔折射率: 98.211 cm^3
• 极化性: 35.04935 Å^3
• 极化表面积: 111.8 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: 4
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 7