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

• ChemBase编号: 826047
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)Cn1nc(cc1C)C)nccc2
• InChI: InChI=1S/C27H32N6O/c1-4-7-25-29-24-10-6-13-28-26(24)33(25)23-11-14-31(15-12-23)27(34)22-9-5-8-21(17-22)18-32-20(3)16-19(2)30-32/h5-6,8-10,13,16-17,23H,4,7,11-12,14-15,18H2,1-3H3
• InChIKey: PYVWQPIUWBZOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 3.488515
• LogD (pH = 7.4): 3.492231
• Log P: 3.4922786
• 摩尔折射率: 144.9795 cm^3
• 极化性: 51.126377 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -7.41
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4