5-cyclobutanecarbonyl-1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 357469
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N6O2/c26-17(13-2-1-3-13)25-9-5-14-16(21-12-20-14)19(25)6-10-24(11-7-19)18(27)15-4-8-22-23-15/h4,8,12-13H,1-3,5-7,9-11H2,(H,20,21)(H,22,23)
• InChIKey: LRMQGNSHLKVNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(1H-pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.317958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36841425
• LogD (pH = 7.4): 0.07353833
• Log P: 0.08614821
• 摩尔折射率: 100.3502 cm^3
• 极化性: 37.558884 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2