2-(5-methyl-1H-pyrazol-1-yl)-1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase编号: 844408
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)Cn1nccc1C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)Cn1nccc1C)nc[nH]2)C
• InChI: InChI=1S/C21H30N6O/c1-16(2)5-10-26-11-6-18-20(23-15-22-18)21(26)7-12-25(13-8-21)19(28)14-27-17(3)4-9-24-27/h4-5,9,15H,6-8,10-14H2,1-3H3,(H,22,23)
• InChIKey: BAPOXVOPFKUAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 1-[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-[(5-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0138835
• LogD (pH = 7.4): 0.39739004
• Log P: 0.7539225
• 摩尔折射率: 122.7631 cm^3
• 极化性: 42.044323 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: 2.09
• LOG S: -3.77
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4