5-fluoro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 613508
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(c2nc(c3oc(cc3)C)cnn2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H19FN6O/c1-12-2-5-18(28-12)17-11-22-26-20(25-17)27-8-6-13(7-9-27)19-23-15-4-3-14(21)10-16(15)24-19/h2-5,10-11,13H,6-9H2,1H3,(H,23,24)
• InChIKey: AYXZOUPLWULMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.458876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3863876
• LogD (pH = 7.4): 2.9542942
• Log P: 2.971406
• 摩尔折射率: 104.6288 cm^3
• 极化性: 40.349888 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.68
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3