3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole

• ChemBase编号: 679213
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2CN(C(=O)c3[nH]c4c(c3)scc4)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)C(=O)c1[nH]c2c(c1)scc2)C
• InChI: InChI=1S/C18H17N5O2S/c1-9-16(10(2)25-22-9)17-11-8-23(5-3-12(11)20-21-17)18(24)14-7-15-13(19-14)4-6-26-15/h4,6-7,19H,3,5,8H2,1-2H3,(H,20,21)
• InChIKey: XEDWRWKZQDIGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.804565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6648902
• LogD (pH = 7.4): 1.6634485
• Log P: 1.6649473
• 摩尔折射率: 100.3286 cm^3
• 极化性: 38.684216 Å^3
• 极化表面积: 90.81 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2