6-fluoro-2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 520073
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN6O/c1-9-18-14(22-21-9)10-3-2-6-23(8-10)16(24)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H,18,21,22)
• InChIKey: RUCYKTZUIPQDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.311792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8373343
• LogD (pH = 7.4): 1.7936437
• Log P: 1.8382473
• 摩尔折射率: 87.1027 cm^3
• 极化性: 32.947807 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2