1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 369532
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1ncc(c1)C)CC2
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N6O2/c1-15-11-24-26(12-15)13-18(28)25-9-6-21(7-10-25)19-17(22-14-23-19)5-8-27(21)20(29)16-3-2-4-16/h11-12,14,16H,2-10,13H2,1H3,(H,22,23)
• InChIKey: IJFSBFBSOIYYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-[(4-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29686117
• LogD (pH = 7.4): 0.14570017
• Log P: 0.15779574
• 摩尔折射率: 119.8078 cm^3
• 极化性: 41.35107 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.88
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3