3,5-dimethyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole

• ChemBase编号: 375450
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(onc2C)C)C1)COc1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2)C
• InChI: InChI=1S/C19H20N4O3/c1-12-18(13(2)26-22-12)19(24)23-9-8-16-15(10-23)17(21-20-16)11-25-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,20,21)
• InChIKey: PSUSNHJWYVDZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-oxazole
• 别名: 5-[(3,5-dimethylisoxazol-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: 12.231494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3748084
• LogD (pH = 7.4): 1.3748276
• Log P: 1.3748342
• 摩尔折射率: 98.2641 cm^3
• 极化性: 36.01473 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4