4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 855307
• 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)c2cc(n[nH]2)c2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C25H26N6O2/c32-25(21-16-20(28-29-21)17-6-2-1-3-7-17)30-13-10-18(11-14-30)31-23-19(8-4-12-26-23)27-24(31)22-9-5-15-33-22/h1-4,6-8,12,16,18,22H,5,9-11,13-15H2,(H,28,29)
• InChIKey: DVLKZWDKSILKFL-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-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.376971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.56468
• LogD (pH = 7.4): 2.560358
• Log P: 2.5648024
• 摩尔折射率: 124.5632 cm^3
• 极化性: 49.08845 Å^3
• 极化表面积: 88.93 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: 1
• Log P: 1.72
• LOG S: -6.64
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4