1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 750475
• 分子式: C17H19FN6OS
• 平均质量: 374.4357632
• 单一同位素质量: 374.13250848
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CSc2nc(n[nH]2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H19FN6OS/c1-10-19-17(23-22-10)26-9-15(25)24-7-3-2-4-14(24)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8,14H,2-4,7,9H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: CTYFEKMTIHUMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-fluoro-2-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.308597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5795953
• LogD (pH = 7.4): 2.6392872
• Log P: 2.6899316
• 摩尔折射率: 98.5777 cm^3
• 极化性: 38.052124 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.0
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4