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

• ChemBase编号: 475840
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cn(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N6/c1-17-4-3-5-19(12-17)28-15-18(13-25-28)14-27-10-7-22(8-11-27)21-20(23-16-24-21)6-9-26(22)2/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,23,24)
• InChIKey: YICFOAOTHZTDOI-UHFFFAOYSA-N

名称和登记号

名称

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

• 里宾斯基五规则: true
• Acid pKa: 12.955637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7689315
• LogD (pH = 7.4): 1.0583951
• Log P: 2.1874988
• 摩尔折射率: 113.8372 cm^3
• 极化性: 43.6831 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.49
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3