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

• ChemBase编号: 510702
• 分子式: C17H13F2N3OS
• 平均质量: 345.3664264
• 单一同位素质量: 345.07473949
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C17H13F2N3OS/c18-13-2-1-10(7-14(13)19)16-12-8-22(5-3-15(12)20-21-16)17(23)11-4-6-24-9-11/h1-2,4,6-7,9H,3,5,8H2,(H,20,21)
• InChIKey: KJMYVUQVJWMZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1299195
• LogD (pH = 7.4): 3.130004
• Log P: 3.1300051
• 摩尔折射率: 88.8301 cm^3
• 极化性: 33.341026 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2