1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 748599
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-2-8-23-10-4-15-17(20-14-19-15)18(23)5-11-22(12-6-18)16(25)13-24-9-3-7-21-24/h3,7,9,14H,2,4-6,8,10-13H2,1H3,(H,19,20)
• InChIKey: VFZDKVIZMNTSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 5-propyl-1'-(1H-pyrazol-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2017052
• LogD (pH = 7.4): -0.65170974
• Log P: 0.072445475
• 摩尔折射率: 107.7678 cm^3
• 极化性: 36.847244 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4