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

• ChemBase编号: 828290
• 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(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H28N6/c1-2-28-11-8-19-21(24-16-23-19)22(28)9-12-27(13-10-22)15-18-14-25-26-20(18)17-6-4-3-5-7-17/h3-7,14,16H,2,8-13,15H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YIDNCYCLFKCICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4769837
• LogD (pH = 7.4): 1.2572827
• Log P: 2.2823267
• 摩尔折射率: 113.6345 cm^3
• 极化性: 44.459137 Å^3
• 极化表面积: 63.84 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: 2
• Log P: 2.0
• LOG S: -2.65
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4