5-{5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2-oxazole

• ChemBase编号: 426688
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)C2OCCC2)C1)c1oncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C18H18N4O3S/c23-18(16-4-3-15(26-16)13-2-1-9-24-13)22-8-6-12-11(10-22)17(21-20-12)14-5-7-19-25-14/h3-5,7,13H,1-2,6,8-10H2,(H,20,21)
• InChIKey: DCBAYDBIDMDVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2-oxazole
• IUPAC传统名: 5-{5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2-oxazole
• 别名: 3-isoxazol-5-yl-5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.079671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7353536
• LogD (pH = 7.4): 1.7344829
• Log P: 1.7353678
• 摩尔折射率: 98.0633 cm^3
• 极化性: 37.350002 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3