5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 381693
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c12c([nH]nc1CCSC)CCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CCC(c1ccc(o1)C)C)CC2
• InChI: InChI=1S/C18H27N3OS/c1-13(18-5-4-14(2)22-18)6-9-21-10-7-16-15(12-21)17(20-19-16)8-11-23-3/h4-5,13H,6-12H2,1-3H3,(H,19,20)
• InChIKey: LWGUCOZDFPOMRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[3-(5-methylfuran-2-yl)butyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[3-(5-methyl-2-furyl)butyl]-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.720263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36404926
• LogD (pH = 7.4): 2.137549
• Log P: 3.0661044
• 摩尔折射率: 99.3931 cm^3
• 极化性: 37.39161 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.27
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7