5-methyl-4-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}-1,2-oxazole

• ChemBase编号: 524347
• 分子式: C15H16N4O3S2
• 平均质量: 364.44254
• 单一同位素质量: 364.06638239
• SMILES: S(=O)(=O)(c1c(onc1)C)N1Cc2c(n[nH]c2CC1)Cc1sccc1
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C15H16N4O3S2/c1-10-15(8-16-22-10)24(20,21)19-5-4-13-12(9-19)14(18-17-13)7-11-3-2-6-23-11/h2-3,6,8H,4-5,7,9H2,1H3,(H,17,18)
• InChIKey: TVFTUPKFFJZULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-4-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]-1,2-oxazole
• 别名: 5-[(5-methylisoxazol-4-yl)sulfonyl]-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.143232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2289585
• LogD (pH = 7.4): 1.2291692
• Log P: 1.2291721
• 摩尔折射率: 92.4018 cm^3
• 极化性: 34.69383 Å^3
• 极化表面积: 92.09 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: 1.96
• LOG S: -3.53
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3