5-butyl-1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 335773
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-2-3-9-24-10-5-14-16(20-13-19-14)18(24)6-11-23(12-7-18)17(25)15-4-8-21-22-15/h4,8,13H,2-3,5-7,9-12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: JMCIMTBYDGFTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(1H-pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.323741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3970363
• LogD (pH = 7.4): 0.16291147
• Log P: 0.958788
• 摩尔折射率: 97.9524 cm^3
• 极化性: 36.64414 Å^3
• 极化表面积: 80.91 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: 0.1
• LOG S: -3.09
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4