1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 735909
• 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)CCn1nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C18H24N6O2/c1-14(25)24-10-3-15-17(20-13-19-15)18(24)5-11-22(12-6-18)16(26)4-9-23-8-2-7-21-23/h2,7-8,13H,3-6,9-12H2,1H3,(H,19,20)
• InChIKey: AQRSRRMEYWFELG-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}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-acetyl-1'-[3-(1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• LOG S: -2.85
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.3

JChem

• 摩尔折射率: 107.4658 cm^3
• 极化性: 36.642574 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7976694
• LogD (pH = 7.4): -1.3550739
• Log P: -1.3429778