6-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 759625
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N6O3/c1-24-16(27)5-4-15(23-24)19(29)25-10-7-20(8-11-25)17-14(21-12-22-17)6-9-26(20)18(28)13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3,(H,21,22)
• InChIKey: ZQLJJQYNXVFAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylpyridazin-3-one
• 别名: 6-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2474645
• LogD (pH = 7.4): -0.8050052
• Log P: -0.7929109
• 摩尔折射率: 106.2486 cm^3
• 极化性: 39.72177 Å^3
• 极化表面积: 101.97 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: 5
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.9
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 2