5-ethyl-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 678236
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc(o1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C20H26N6O/c1-2-26-10-6-17-19(22-14-21-17)20(26)7-11-25(12-8-20)13-15-3-4-18(27-15)16-5-9-23-24-16/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PKRZIQPAFDVXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.762346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4571927
• LogD (pH = 7.4): -0.15434754
• Log P: 1.2625744
• 摩尔折射率: 105.9029 cm^3
• 极化性: 41.301598 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.98
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4