2-(5-methyl-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: 564354
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)Cn2nccc2C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)Cn1nccc1C)nccc2
• InChI: InChI=1S/C20H26N6O/c1-3-5-18-23-17-6-4-10-21-20(17)26(18)16-8-12-24(13-9-16)19(27)14-25-15(2)7-11-22-25/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3
• InChIKey: STRKUISIAMJSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-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-(5-methylpyrazol-1-yl)-1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(5-methyl-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): 1.4555174
• LogD (pH = 7.4): 1.456819
• Log P: 1.4568356
• 摩尔折射率: 114.6038 cm^3
• 极化性: 40.0702 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: 1.58
• LOG S: -4.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3