3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 403470
• 分子式: C11H8ClFN6O
• 平均质量: 294.6722232
• 单一同位素质量: 294.04321481
• SMILES: n1nc(cn1Cc1[nH]c(=O)[nH]n1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)c1nnn(c1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H8ClFN6O/c12-7-3-6(1-2-8(7)13)9-4-19(18-15-9)5-10-14-11(20)17-16-10/h1-4H,5H2,(H2,14,16,17,20)
• InChIKey: SXLQNMFQRCUOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.875272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9398333
• LogD (pH = 7.4): 1.8269162
• Log P: 1.941523
• 摩尔折射率: 79.7103 cm^3
• 极化性: 26.772825 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.66
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3