3,5-dimethyl-4-[5-(thiophene-3-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 481061
• 分子式: C15H16N4O3S2
• 平均质量: 364.44254
• 单一同位素质量: 364.06638239
• SMILES: S(=O)(=O)(N1Cc2c(c3c(onc3C)C)n[nH]c2CC1)c1ccsc1
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccsc1)C
• InChI: InChI=1S/C15H16N4O3S2/c1-9-14(10(2)22-18-9)15-12-7-19(5-3-13(12)16-17-15)24(20,21)11-4-6-23-8-11/h4,6,8H,3,5,7H2,1-2H3,(H,16,17)
• InChIKey: AABWDNZGIQCSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[5-(thiophene-3-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[5-(thiophene-3-sulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-(3-thienylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.481483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2954305
• LogD (pH = 7.4): 1.2954645
• Log P: 1.2954686
• 摩尔折射率: 92.66 cm^3
• 极化性: 36.00541 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2