3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 864658
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: n1c([nH]nc1c1cc(c(OCc2ccccc2)cc1)F)C(=O)N
• Canonical SMILES: Fc1cc(ccc1OCc1ccccc1)c1n[nH]c(n1)C(=O)N
• InChI: InChI=1S/C16H13FN4O2/c17-12-8-11(15-19-16(14(18)22)21-20-15)6-7-13(12)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,22)(H,19,20,21)
• InChIKey: KANYIXUQANAQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-[4-(benzyloxy)-3-fluorophenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-[4-(benzyloxy)-3-fluorophenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 6.9640574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8274486
• LogD (pH = 7.4): 2.3022566
• Log P: 2.8416975
• 摩尔折射率: 94.1784 cm^3
• 极化性: 31.170338 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5