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

• ChemBase编号: 425189
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C(n1ncc(c1)C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C(n1ncc(c1)C)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-4-24-8-5-16-17(21-13-20-16)19(24)6-9-23(10-7-19)18(26)15(3)25-12-14(2)11-22-25/h11-13,15H,4-10H2,1-3H3,(H,20,21)
• InChIKey: UIUREWJBNMCBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 5-ethyl-1'-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3576847
• LogD (pH = 7.4): 0.13157125
• Log P: 0.6321087
• 摩尔折射率: 112.7789 cm^3
• 极化性: 38.60908 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3