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

• ChemBase编号: 833893
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)Cn2nc(cc2)C)CC1)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-15-7-13-26(24-15)14-19(28)25-11-8-17(9-12-25)27-20(16-4-2-5-16)23-18-6-3-10-22-21(18)27/h3,6-7,10,13,16-17H,2,4-5,8-9,11-12,14H2,1H3
• InChIKey: HFNSZKSKSPLPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-cyclobutyl-3-{1-[(3-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): 1.4662938
• LogD (pH = 7.4): 1.4678845
• Log P: 1.4679048
• 摩尔折射率: 116.8179 cm^3
• 极化性: 41.18237 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: 1.48
• LOG S: -4.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4