1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 687213
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1sccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H18FN3OS/c20-14-4-1-3-13(11-14)19-16-12-23(9-8-17(16)21-22-19)18(24)7-6-15-5-2-10-25-15/h1-5,10-11H,6-9,12H2,(H,21,22)
• InChIKey: CYMLXMCIMOSCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 3-(3-fluorophenyl)-5-[3-(2-thienyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.008058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5443976
• LogD (pH = 7.4): 3.5444756
• Log P: 3.5444765
• 摩尔折射率: 97.2042 cm^3
• 极化性: 37.505238 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4