3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 526873
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H18N6O2/c24-17(15-11-3-1-2-4-14(11)25-22-15)23-6-5-12-13(9-23)21-16(20-12)10-7-18-19-8-10/h7-8H,1-6,9H2,(H,18,19)(H,20,21)
• InChIKey: ZEKWWVLPHLQKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 2-(1H-pyrazol-4-yl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8759595
• LogD (pH = 7.4): 0.98394334
• Log P: 0.9855992
• 摩尔折射率: 102.6452 cm^3
• 极化性: 33.97053 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2