1-(1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 340625
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnn3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N6O2/c1-2-18(28)26-10-6-16-19(23-14-22-16)21(26)7-11-25(12-8-21)20(29)15-13-24-27-9-4-3-5-17(15)27/h3-5,9,13-14H,2,6-8,10-12H2,1H3,(H,22,23)
• InChIKey: NFSQNLWVBWYTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 5-propionyl-1'-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0523435
• LogD (pH = 7.4): 0.39012754
• Log P: 0.40222204
• 摩尔折射率: 119.5814 cm^3
• 极化性: 41.37458 Å^3
• 极化表面积: 86.6 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: 1
• Log P: 0.14
• LOG S: -3.49
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2