5-methyl-3-{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: 736307
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)C2OCCC2)C1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H20N4O3S/c1-11-9-14(22-26-11)18-12-10-23(7-6-13(12)20-21-18)19(24)17-5-4-16(27-17)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,20,21)
• InChIKey: YBJAEDKYVTWAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{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-methyl-3-{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-(5-methyl-3-isoxazolyl)-5-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.14786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4007726
• LogD (pH = 7.4): 2.4007025
• Log P: 2.4007783
• 摩尔折射率: 102.9635 cm^3
• 极化性: 39.10459 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: 1.92
• LOG S: -3.64
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3