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

• ChemBase编号: 585934
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnn3c1cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(15-4-5-15)27-10-6-17-19(24-14-23-17)22(27)7-11-26(12-8-22)21(30)16-13-25-28-9-2-1-3-18(16)28/h1-3,9,13-15H,4-8,10-12H2,(H,23,24)
• InChIKey: XNUCKOSPNZVBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026918303
• LogD (pH = 7.4): 0.469388
• Log P: 0.48148242
• 摩尔折射率: 122.3537 cm^3
• 极化性: 42.489616 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: -0.02
• LOG S: -3.44
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2