N-(4-fluoro-2-methylphenyl)-2-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 841459
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: n1cnn(c1)CC(NCC(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: CC(Cn1cncn1)NCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C14H18FN5O/c1-10-5-12(15)3-4-13(10)19-14(21)6-17-11(2)7-20-9-16-8-18-20/h3-5,8-9,11,17H,6-7H2,1-2H3,(H,19,21)
• InChIKey: FYAFUUOCRBXGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.86479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3424184
• LogD (pH = 7.4): 0.37260693
• Log P: 1.3351663
• 摩尔折射率: 90.8982 cm^3
• 极化性: 29.169844 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.84
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6