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

• ChemBase编号: 319712
• 分子式: C16H21FN6O2
• 平均质量: 348.3753432
• 单一同位素质量: 348.17100216
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1cc(NC(=O)C)c(cc1)F)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H21FN6O2/c1-10(2)23-9-18-21-15(23)8-22(4)16(25)20-12-5-6-13(17)14(7-12)19-11(3)24/h5-7,9-10H,8H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: LRPIQOQKHYPQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.914751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42083964
• LogD (pH = 7.4): 0.420938
• Log P: 0.42095202
• 摩尔折射率: 95.6452 cm^3
• 极化性: 33.806976 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5