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

• ChemBase编号: 519173
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)Cn2nc(cc2C)C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)Cn1nc(cc1C)C)nccc2
• InChI: InChI=1S/C21H28N6O/c1-4-6-19-23-18-7-5-10-22-21(18)27(19)17-8-11-25(12-9-17)20(28)14-26-16(3)13-15(2)24-26/h5,7,10,13,17H,4,6,8-9,11-12,14H2,1-3H3
• InChIKey: RGDXDZXAXYRZTC-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-propyl-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-propylimidazo[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-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): 1.5846931
• LogD (pH = 7.4): 1.5881615
• Log P: 1.5882058
• 摩尔折射率: 119.1953 cm^3
• 极化性: 41.830994 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: 1.8
• LOG S: -5.09
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3