1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 462419
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)n1cccn1
• InChI: InChI=1S/C21H32N6O/c1-4-18(27-10-5-9-24-27)20(28)25-12-7-21(8-13-25)19-17(22-15-23-19)6-11-26(21)14-16(2)3/h5,9-10,15-16,18H,4,6-8,11-14H2,1-3H3,(H,22,23)
• InChIKey: RLDALYMQBFLTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 5-isobutyl-1'-[2-(1H-pyrazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0253342
• LogD (pH = 7.4): 0.5439691
• Log P: 1.5287049
• 摩尔折射率: 121.2573 cm^3
• 极化性: 42.365078 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5