4-(5-fluoro-2-methylphenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 773664
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1n1c(CCCN2CCOCC2)n[nH]c1=O)F
• InChI: InChI=1S/C16H21FN4O2/c1-12-4-5-13(17)11-14(12)21-15(18-19-16(21)22)3-2-6-20-7-9-23-10-8-20/h4-5,11H,2-3,6-10H2,1H3,(H,19,22)
• InChIKey: DCZWHRHXIHCWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-5-[3-(morpholin-4-yl)propyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(5-fluoro-2-methylphenyl)-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.642323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51045096
• LogD (pH = 7.4): 1.9750924
• Log P: 2.1765714
• 摩尔折射率: 85.0554 cm^3
• 极化性: 32.19526 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.62
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5