2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 594642
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCSC)CC2)c(nc(o1)CC)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H22N4O2S/c1-4-14-17-10(2)15(22-14)16(21)20-7-5-12-11(9-20)13(19-18-12)6-8-23-3/h4-9H2,1-3H3,(H,18,19)
• InChIKey: NTIRHKDVXYFEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-ethyl-4-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.396315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0369748
• LogD (pH = 7.4): 1.0374541
• Log P: 1.0374602
• 摩尔折射率: 92.446 cm^3
• 极化性: 34.260036 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.06
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5