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

• ChemBase编号: 769950
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1Cc2c([nH]nc2CCSC)CC1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C16H22N4OS2/c1-10(2)15-17-14(9-23-15)16(21)20-6-4-12-11(8-20)13(19-18-12)5-7-22-3/h9-10H,4-8H2,1-3H3,(H,18,19)
• InChIKey: VEVHEZVEPQJAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-{3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole
• 别名: 5-[(2-isopropyl-1,3-thiazol-4-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: 14.3963175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6313403
• LogD (pH = 7.4): 2.6318207
• Log P: 2.6318269
• 摩尔折射率: 96.6785 cm^3
• 极化性: 36.12324 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5