1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 731511
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)Cn2nccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cn1cccn1)nccc2
• InChI: InChI=1S/C25H28N6O2/c1-33-21-6-2-5-19(17-21)8-9-23-28-22-7-3-12-26-25(22)31(23)20-10-15-29(16-11-20)24(32)18-30-14-4-13-27-30/h2-7,12-14,17,20H,8-11,15-16,18H2,1H3
• InChIKey: AXUUHYVVGCTKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-3-[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2322874
• LogD (pH = 7.4): 2.233393
• Log P: 2.233407
• 摩尔折射率: 136.0123 cm^3
• 极化性: 48.500713 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.88
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6