5-ethyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole

• ChemBase编号: 414961
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-17-18(20-12-26-17)19(24)23-9-8-15-14(10-23)16(22-21-15)11-25-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,22)
• InChIKey: WXTNHPLYETYGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• IUPAC传统名: 5-ethyl-4-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7291662
• LogD (pH = 7.4): 1.7291763
• Log P: 1.7291827
• 摩尔折射率: 97.092 cm^3
• 极化性: 36.092182 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.05
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5