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

• ChemBase编号: 727749
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-22-16(24)9-8-15(21-22)18(25)23-10-4-5-12(11-23)17-19-13-6-2-3-7-14(13)20-17/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,20)
• InChIKey: YAMDQFXFELRZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1631365
• LogD (pH = 7.4): 1.3584677
• Log P: 1.3617146
• 摩尔折射率: 93.738 cm^3
• 极化性: 36.344612 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: -0.01
• LOG S: -2.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2