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

• ChemBase编号: 610076
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC)n1cccn1
• InChI: InChI=1S/C20H28N6O2/c1-3-16(26-10-5-9-23-26)19(28)24-12-7-20(8-13-24)18-15(21-14-22-18)6-11-25(20)17(27)4-2/h5,9-10,14,16H,3-4,6-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: AKSYOBGEFMPLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 5-propionyl-1'-[2-(1H-pyrazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24282752
• LogD (pH = 7.4): 0.19973628
• Log P: 0.21183194
• 摩尔折射率: 116.4112 cm^3
• 极化性: 40.310852 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.81
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4