5-methyl-1'-[4-(1H-pyrazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 553060
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-26-11-7-18-19(23-14-22-18)21(26)8-12-27(13-9-21)20(28)16-4-2-15(3-5-16)17-6-10-24-25-17/h2-6,10,14H,7-9,11-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: HWMLDNWBVYZCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[4-(1H-pyrazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[4-(1H-pyrazol-3-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[4-(1H-pyrazol-3-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.948848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44806874
• LogD (pH = 7.4): 0.94626194
• Log P: 1.2821144
• 摩尔折射率: 109.215 cm^3
• 极化性: 42.045277 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2