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

• ChemBase编号: 389239
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cn1nccc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cn1nccc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-3-7-21-24(13)11-16(26)22-9-5-18(6-10-22)17-15(19-12-20-17)4-8-23(18)14(2)25/h3,7,12H,4-6,8-11H2,1-2H3,(H,19,20)
• InChIKey: DVTCCSGDFGFVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 5-acetyl-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: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8353087
• LogD (pH = 7.4): -1.3925277
• Log P: -1.3804293
• 摩尔折射率: 107.9161 cm^3
• 极化性: 36.565876 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.1
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2