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

• ChemBase编号: 378195
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C(C)C
• InChI: InChI=1S/C27H32N6O/c1-18(2)25-29-24-9-6-12-28-26(24)33(25)23-10-13-31(14-11-23)27(34)22-8-5-7-21(16-22)17-32-20(4)15-19(3)30-32/h5-9,12,15-16,18,23H,10-11,13-14,17H2,1-4H3
• InChIKey: HFMDUEWMIRTGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)-2-isopropyl-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): 3.5871208
• LogD (pH = 7.4): 3.590651
• Log P: 3.590696
• 摩尔折射率: 144.953 cm^3
• 极化性: 51.12617 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: 2.31
• LOG S: -7.49
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4