1-{2-[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 703419
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc(F)ccc1)C1N(C(=O)C)CCCC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1CCCCN1C(=O)C)Cn1cncn1
• InChI: InChI=1S/C18H20FN7O/c1-13(27)25-8-3-2-7-16(25)18-22-17(10-24-12-20-11-21-24)23-26(18)15-6-4-5-14(19)9-15/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3
• InChIKey: JXNXYGCBKKEJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-2-[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6360215
• LogD (pH = 7.4): 1.6362346
• Log P: 1.6362374
• 摩尔折射率: 110.0392 cm^3
• 极化性: 36.887047 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4