5-(3-ethynylbenzoyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 710086
• 分子式: C21H16FN3O
• 平均质量: 345.3696432
• 单一同位素质量: 345.12774037
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(C#C)ccc1)c1cc(F)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C21H16FN3O/c1-2-14-5-3-7-16(11-14)21(26)25-10-9-19-18(13-25)20(24-23-19)15-6-4-8-17(22)12-15/h1,3-8,11-12H,9-10,13H2,(H,23,24)
• InChIKey: GWJPBBUIEDIVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethynylbenzoyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3-ethynylbenzoyl)-3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-ethynylbenzoyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 3.3576174
• LogD (pH = 7.4): 3.3576953
• Log P: 3.3576965
• 摩尔折射率: 96.6802 cm^3
• 极化性: 37.524803 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.007941
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.5
• LOG S: -5.0
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1