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

• ChemBase编号: 683292
• 分子式: C19H17F2N3OS
• 平均质量: 373.4195864
• 单一同位素质量: 373.10603962
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1sccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H17F2N3OS/c20-12-3-5-14(16(21)10-12)19-15-11-24(8-7-17(15)22-23-19)18(25)6-4-13-2-1-9-26-13/h1-3,5,9-10H,4,6-8,11H2,(H,22,23)
• InChIKey: SHUMCLIAZBKTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 3-(2,4-difluorophenyl)-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: 13.454351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6871426
• LogD (pH = 7.4): 3.6871777
• Log P: 3.6871786
• 摩尔折射率: 97.4206 cm^3
• 极化性: 37.207363 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: 2.93
• LOG S: -4.42
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4