3-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole

• ChemBase编号: 775655
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(n[nH]c2CCN(C(=O)c2noc(c2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O4/c1-10-6-14(21-26-10)18(23)22-5-4-13-12(8-22)17(20-19-13)11-2-3-15-16(7-11)25-9-24-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: OXBRODQKZPLHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6372572
• LogD (pH = 7.4): 1.6373484
• Log P: 1.6373497
• 摩尔折射率: 93.2781 cm^3
• 极化性: 35.558582 Å^3
• 极化表面积: 93.48 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.9
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 2