5-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 609021
• 分子式: C16H19ClFN3S
• 平均质量: 339.8585632
• 单一同位素质量: 339.09722452
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H19ClFN3S/c1-22-7-5-16-13-10-21(6-4-15(13)19-20-16)9-11-2-3-12(18)8-14(11)17/h2-3,8H,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: DMQXVWDXZZRKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.666427
• LogD (pH = 7.4): 3.28379
• Log P: 3.610748
• 摩尔折射率: 92.8921 cm^3
• 极化性: 34.856815 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.38
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5