4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 622748
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C25H26N6O2/c32-25(18-6-8-19(9-7-18)30-14-3-13-27-30)29-15-10-20(11-16-29)31-23-21(4-1-12-26-23)28-24(31)22-5-2-17-33-22/h1,3-4,6-9,12-14,20,22H,2,5,10-11,15-17H2
• InChIKey: DNDPAECHLKFKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 3-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3932555
• LogD (pH = 7.4): 2.3933587
• Log P: 2.3933601
• 摩尔折射率: 124.5958 cm^3
• 极化性: 48.39899 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -5.92
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4