3-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyridine

• ChemBase编号: 489210
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(cnc2)C)C1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C19H16F2N4O/c1-11-6-12(9-22-8-11)19(26)25-5-4-17-15(10-25)18(24-23-17)14-3-2-13(20)7-16(14)21/h2-3,6-9H,4-5,10H2,1H3,(H,23,24)
• InChIKey: KXLAFZKQDDINDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyridine
• IUPAC传统名: 3-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyridine
• 别名: 3-(2,4-difluorophenyl)-5-[(5-methylpyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.454199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6304638
• LogD (pH = 7.4): 2.6451209
• Log P: 2.645312
• 摩尔折射率: 94.6086 cm^3
• 极化性: 35.51415 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2