6-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 391648
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2n[nH]c(=O)cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H20FN5O2/c20-12-4-7-14-15(11-12)22-19(21-14)16-3-1-2-10-25(16)18(27)9-6-13-5-8-17(26)24-23-13/h4-5,7-8,11,16H,1-3,6,9-10H2,(H,21,22)(H,24,26)
• InChIKey: DAAUYHRGAFRMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4580765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3480659
• LogD (pH = 7.4): 1.4553828
• Log P: 1.4572967
• 摩尔折射率: 97.9001 cm^3
• 极化性: 37.865757 Å^3
• 极化表面积: 90.45 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: 1.12
• LOG S: -2.85
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4