5-propyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 623604
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnn3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-2-9-26-11-6-17-19(23-15-22-17)21(26)7-12-25(13-8-21)20(28)16-14-24-27-10-4-3-5-18(16)27/h3-5,10,14-15H,2,6-9,11-13H2,1H3,(H,22,23)
• InChIKey: OVKRRQFEGWSLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8463036
• LogD (pH = 7.4): 0.6921853
• Log P: 1.3541222
• 摩尔折射率: 119.9559 cm^3
• 极化性: 41.600475 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3