6-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 706486
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)C2CN(C(=O)CCc3n[nH]c(=O)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H21N5O3/c1-21-10-8-18-17(21)16(25)12-3-2-9-22(11-12)15(24)7-5-13-4-6-14(23)20-19-13/h4,6,8,10,12H,2-3,5,7,9,11H2,1H3,(H,20,23)
• InChIKey: GFOKWRKHQATYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.50282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38181236
• LogD (pH = 7.4): -0.36612913
• Log P: -0.36561728
• 摩尔折射率: 92.32 cm^3
• 极化性: 34.422268 Å^3
• 极化表面积: 96.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 5