5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethyl-1,2-oxazole

• ChemBase编号: 663984
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2Cc3c([nH]nc3COCc3ccccc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)c(COCc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-2-15-10-19(27-23-15)20(25)24-9-8-17-16(11-24)18(22-21-17)13-26-12-14-6-4-3-5-7-14/h3-7,10H,2,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: YYPBTIPGXJIJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethyl-1,2-oxazole
• IUPAC传统名: 5-{3-[(benzyloxy)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-ethyl-1,2-oxazole
• 别名: 3-[(benzyloxy)methyl]-5-[(3-ethylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.23772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8292402
• LogD (pH = 7.4): 1.8292514
• Log P: 1.8292578
• 摩尔折射率: 102.7227 cm^3
• 极化性: 37.938103 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6