3-(2-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 663730
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)COC)C1)c1c(F)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O2S/c1-25-11-12-6-7-17(26-12)19(24)23-9-8-16-14(10-23)18(22-21-16)13-4-2-3-5-15(13)20/h2-7H,8-11H2,1H3,(H,21,22)
• InChIKey: JCLSOWPMVNWTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1279254
• LogD (pH = 7.4): 3.1279578
• Log P: 3.1279588
• 摩尔折射率: 99.749 cm^3
• 极化性: 38.024223 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3