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

• ChemBase编号: 778842
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)Cn2nccc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C(C)C)Cn1nccc1C
• InChI: InChI=1S/C20H26N6O/c1-14(2)19-23-17-5-4-9-21-20(17)26(19)16-7-11-24(12-8-16)18(27)13-25-15(3)6-10-22-25/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3
• InChIKey: PIEGMMOQUNWYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 2-isopropyl-3-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-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): 1.5541234
• LogD (pH = 7.4): 1.555239
• Log P: 1.5552533
• 摩尔折射率: 114.5773 cm^3
• 极化性: 40.069996 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3