5-fluoro-2-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 860493
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC(c3nc4c([nH]3)ccc(c4)F)CC1)c2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H18FN7O/c1-26-18-16(24-25-26)8-12(10-21-18)19(28)27-6-4-11(5-7-27)17-22-14-3-2-13(20)9-15(14)23-17/h2-3,8-11H,4-7H2,1H3,(H,22,23)
• InChIKey: UNHHTOLSXOODDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 6-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4830254
• LogD (pH = 7.4): 1.6909543
• Log P: 1.6944673
• 摩尔折射率: 111.3054 cm^3
• 极化性: 38.87507 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.96
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2