3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 449290
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: c1([nH]c(nn1)NC(=O)NCCC1OCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCCC1CCCCO1
• InChI: InChI=1S/C16H20FN5O2/c17-13-7-2-1-6-12(13)14-19-15(22-21-14)20-16(23)18-9-8-11-5-3-4-10-24-11/h1-2,6-7,11H,3-5,8-10H2,(H3,18,19,20,21,22,23)
• InChIKey: ZAVUNCNLLNDUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(oxan-2-yl)ethyl]urea
• IUPAC传统名: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[2-(oxan-2-yl)ethyl]urea
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N'-[2-(tetrahydro-2H-pyran-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.3551874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7916774
• LogD (pH = 7.4): 1.5279397
• Log P: 1.7970047
• 摩尔折射率: 100.1778 cm^3
• 极化性: 33.290142 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 2.9
• LOG S: -4.11
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5