4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide

• ChemBase编号: 599503
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)CCC(=O)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C17H21FN4O2/c1-12(2)22-11-19-20-16(22)10-21(3)17(24)9-8-15(23)13-4-6-14(18)7-5-13/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: QDROSYGEYMWUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.0033245
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8545321
• LogD (pH = 7.4): 0.85464305
• Log P: 0.8546445
• 摩尔折射率: 90.3608 cm^3
• 极化性: 33.323307 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.18
• LOG S: -2.63
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7