5-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole

• ChemBase编号: 652314
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc3c(c2)CCCCC3)C1)c1oncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccno1)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H20N4O2S/c24-19(17-10-12-4-2-1-3-5-16(12)26-17)23-9-7-14-13(11-23)18(22-21-14)15-6-8-20-25-15/h6,8,10H,1-5,7,9,11H2,(H,21,22)
• InChIKey: YOKGKFZKWTVCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• IUPAC传统名: 5-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• 别名: 3-isoxazol-5-yl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2908351
• LogD (pH = 7.4): 3.2899644
• Log P: 3.2908494
• 摩尔折射率: 101.5222 cm^3
• 极化性: 38.307747 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.97
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2