3-methyl-5-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,2-benzoxazole

• ChemBase编号: 441797
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(noc2cc1)C)c1ccccc1
• Canonical SMILES: Cc1noc2c1cc(cc2)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-14-17-11-15(7-8-20(17)26-24-14)12-25-10-9-19-18(13-25)21(23-22-19)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: NSTBSJPAPGXCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,2-benzoxazole
• IUPAC传统名: 3-methyl-5-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,2-benzoxazole
• 别名: 5-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2186338
• LogD (pH = 7.4): 2.8612025
• Log P: 3.222357
• 摩尔折射率: 103.3236 cm^3
• 极化性: 41.09353 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.79
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3