1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 657037
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2cc(n3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)n1nc(cc1C)C)nccc2
• InChI: InChI=1S/C26H30N6O/c1-4-7-24-28-23-10-6-13-27-25(23)31(24)21-11-14-30(15-12-21)26(33)20-8-5-9-22(17-20)32-19(3)16-18(2)29-32/h5-6,8-10,13,16-17,21H,4,7,11-12,14-15H2,1-3H3
• InChIKey: JZQOHJXITCQLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4234545
• LogD (pH = 7.4): 3.4257348
• Log P: 3.4257638
• 摩尔折射率: 129.8252 cm^3
• 极化性: 50.049324 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -7.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3