6-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 350642
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H20FN5O2/c20-13-1-4-15-16(11-13)22-19(21-15)12-7-9-25(10-8-12)18(27)6-3-14-2-5-17(26)24-23-14/h1-2,4-5,11-12H,3,6-10H2,(H,21,22)(H,24,26)
• InChIKey: SVPRLWFCNOFYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.482933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7786564
• LogD (pH = 7.4): 0.98628515
• Log P: 0.9901017
• 摩尔折射率: 98.3101 cm^3
• 极化性: 37.866684 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: 1.04
• LOG S: -2.78
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4