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

• ChemBase编号: 662443
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(c(nc2c1nccc2)COc1c(OC)cccc1)C1CCN(C(=O)Cn2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccccc1OCc1nc2c(n1C1CCN(CC1)C(=O)Cn1nc(cc1C)C)nccc2
• InChI: InChI=1S/C26H30N6O3/c1-18-15-19(2)31(29-18)16-25(33)30-13-10-20(11-14-30)32-24(28-21-7-6-12-27-26(21)32)17-35-23-9-5-4-8-22(23)34-3/h4-9,12,15,20H,10-11,13-14,16-17H2,1-3H3
• InChIKey: GWOAYLSXMZEGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{4-[2-(2-methoxyphenoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2-[(2-methoxyphenoxy)methyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7997621
• LogD (pH = 7.4): 1.8023012
• Log P: 1.8023336
• 摩尔折射率: 142.3927 cm^3
• 极化性: 51.021347 Å^3
• 极化表面积: 87.3 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: 8
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.62
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6