5-(3-fluorophenoxymethyl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 688047
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H16FN3O2S/c19-13-2-1-3-15(8-13)24-11-14-9-16(21-20-14)18(23)22-6-4-17-12(10-22)5-7-25-17/h1-3,5,7-9H,4,6,10-11H2,(H,20,21)
• InChIKey: PHHPMKSMIXDQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2H-pyrazole
• 别名: 5-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.077912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.268008
• LogD (pH = 7.4): 3.267132
• Log P: 3.2680204
• 摩尔折射率: 94.3374 cm^3
• 极化性: 34.858376 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: 3.43
• LOG S: -5.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4