5-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 565281
• 分子式: C15H11ClFN3OS
• 平均质量: 335.7837432
• 单一同位素质量: 335.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C15H11ClFN3OS/c16-13-12-9(17)2-1-3-11(12)22-14(13)15(21)20-5-4-10-8(7-20)6-18-19-10/h1-3,6H,4-5,7H2,(H,18,19)
• InChIKey: HZMLWCZJPMKNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.64355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1247637
• LogD (pH = 7.4): 3.1248171
• Log P: 3.124818
• 摩尔折射率: 84.107 cm^3
• 极化性: 32.178402 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1