5-(1-benzofuran-2-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 450918
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H21N3OS/c1-23-9-7-17-15-12-21(8-6-16(15)19-20-17)11-14-10-13-4-2-3-5-18(13)22-14/h2-5,10H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: WUQKSZPNBCYFAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0124066
• LogD (pH = 7.4): 2.6232624
• Log P: 2.943126
• 摩尔折射率: 96.5895 cm^3
• 极化性: 37.707584 Å^3
• 极化表面积: 45.06 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: 2.88
• LOG S: -3.04
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5