1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 432621
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H28N6O2/c28-18(3-1-2-15-12-24-25-13-15)26-10-7-21(8-11-26)19-17(22-14-23-19)6-9-27(21)20(29)16-4-5-16/h12-14,16H,1-11H2,(H,22,23)(H,24,25)
• InChIKey: JPDHCDDWOKUSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[4-(1H-pyrazol-4-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.345324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32966548
• LogD (pH = 7.4): 0.1129358
• Log P: 0.12503193
• 摩尔折射率: 109.3746 cm^3
• 极化性: 41.4258 Å^3
• 极化表面积: 97.98 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.54
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5