3-[(4-fluorophenyl)formamido]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 500689
• 分子式: C14H16FN5O3
• 平均质量: 321.3069432
• 单一同位素质量: 321.12371762
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN5O3/c1-8(12-18-14(23)20-19-12)17-11(21)6-7-16-13(22)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: LIYFTBYZPIBWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 4-fluoro-N-(3-oxo-3-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.382595
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.031702284
• LogD (pH = 7.4): -0.0073902877
• Log P: 0.03222846
• 摩尔折射率: 78.8528 cm^3
• 极化性: 29.465275 Å^3
• 极化表面积: 111.69 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: 4
• Log P: 0.03
• LOG S: -2.88
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6