5-ethyl-1'-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 650697
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc(cc1)n1cccn1)nc[nH]2
• InChI: InChI=1S/C22H28N6/c1-2-27-13-8-20-21(24-17-23-20)22(27)9-14-26(15-10-22)16-18-4-6-19(7-5-18)28-12-3-11-25-28/h3-7,11-12,17H,2,8-10,13-16H2,1H3,(H,23,24)
• InChIKey: FCENQINUWDCJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.955433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8709748
• LogD (pH = 7.4): 0.87166274
• Log P: 2.0308855
• 摩尔折射率: 113.5446 cm^3
• 极化性: 43.761917 Å^3
• 极化表面积: 52.98 Å^2