5-propyl-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: 833041
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(o1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C21H28N6O/c1-2-10-27-11-6-18-20(23-15-22-18)21(27)7-12-26(13-8-21)14-16-3-4-19(28-16)17-5-9-24-25-17/h3-5,9,15H,2,6-8,10-14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FHZAIJDCGVKKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-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-propyl-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-propyl-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: 12.762344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9064858
• LogD (pH = 7.4): 0.37501147
• Log P: 1.7850968
• 摩尔折射率: 110.4269 cm^3
• 极化性: 43.145103 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.54
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5