3-fluoro-4-{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: 543172
• 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(c2c(F)cncc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1cncn1
• InChI: InChI=1S/C16H19FN8/c1-23-15(9-25-11-19-10-20-25)21-22-16(23)12-3-6-24(7-4-12)14-2-5-18-8-13(14)17/h2,5,8,10-12H,3-4,6-7,9H2,1H3
• InChIKey: UUOCWGWGSJXFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{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-4-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{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): -0.5976119
• LogD (pH = 7.4): 0.0479373
• Log P: 0.08282046
• 摩尔折射率: 104.8678 cm^3
• 极化性: 33.29539 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: 0.1
• LOG S: -3.09
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4