1-{5-cyclopropanecarbonyl-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: 354997
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)n1cccn1
• InChI: InChI=1S/C21H28N6O2/c1-2-17(27-10-3-9-24-27)20(29)25-12-7-21(8-13-25)18-16(22-14-23-18)6-11-26(21)19(28)15-4-5-15/h3,9-10,14-15,17H,2,4-8,11-13H2,1H3,(H,22,23)
• InChIKey: WAFPPARSKJQMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-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-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16356573
• LogD (pH = 7.4): 0.27899674
• Log P: 0.29109234
• 摩尔折射率: 119.1835 cm^3
• 极化性: 41.426434 Å^3
• 极化表面积: 87.12 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: 0.78
• LOG S: -2.76
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4