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

• ChemBase编号: 751215
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnn3c1cccc3)nc[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-14(27)25-9-5-16-18(22-13-21-16)20(25)6-10-24(11-7-20)19(28)15-12-23-26-8-3-2-4-17(15)26/h2-4,8,12-13H,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: BUYONQHHBPIJND-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)ethan-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)ethanone
• 别名: 5-acetyl-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: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75288105
• LogD (pH = 7.4): -0.31040838
• Log P: -0.29831383
• 摩尔折射率: 114.9545 cm^3
• 极化性: 39.53744 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.94
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 1