3-fluoro-2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 841224
• 分子式: C16H19FN8
• 平均质量: 342.3740632
• 单一同位素质量: 342.17167087
• SMILES: c1(n(c(nn1)C1CCN(c2ncccc2F)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cncn1
• InChI: InChI=1S/C16H19FN8/c1-23-14(9-25-11-18-10-20-25)21-22-15(23)12-4-7-24(8-5-12)16-13(17)3-2-6-19-16/h2-3,6,10-12H,4-5,7-9H2,1H3
• InChIKey: FEGPCZPBMMDFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.65921795
• LogD (pH = 7.4): 0.67704606
• Log P: 0.677278
• 摩尔折射率: 105.1813 cm^3
• 极化性: 33.29961 Å^3
• 极化表面积: 77.55 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: 0.17
• LOG S: -3.15
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4