6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 430950
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nn(c(=O)cc2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H18FN5O2/c1-23-16(25)8-7-13(22-23)18(26)24-9-3-2-4-15(24)17-20-12-6-5-11(19)10-14(12)21-17/h5-8,10,15H,2-4,9H2,1H3,(H,20,21)
• InChIKey: KUQXNBTYHUTCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7065387
• LogD (pH = 7.4): 1.8140948
• Log P: 1.8157042
• 摩尔折射率: 93.6984 cm^3
• 极化性: 36.03121 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2