4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 695975
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(n3nc(cc3C)C)ccc2)CC1)C1CCC1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C27H30N6O/c1-18-16-19(2)33(30-18)23-9-4-8-21(17-23)27(34)31-14-11-22(12-15-31)32-25(20-6-3-7-20)29-24-10-5-13-28-26(24)32/h4-5,8-10,13,16-17,20,22H,3,6-7,11-12,14-15H2,1-2H3
• InChIKey: ZRTILWRKWRGHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidine
• 别名: 2-cyclobutyl-3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-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): 3.502985
• LogD (pH = 7.4): 3.5049984
• Log P: 3.5050242
• 摩尔折射率: 132.5975 cm^3
• 极化性: 51.160362 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: 3.23
• LOG S: -7.91
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4