3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 685819
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H15FN6O/c20-13-4-2-12(3-5-13)17-14-10-25(9-6-15(14)23-24-17)18(27)16-11-26-8-1-7-21-19(26)22-16/h1-5,7-8,11H,6,9-10H2,(H,23,24)
• InChIKey: QZRGJAXZYFFLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-fluorophenyl)-5-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.092729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4266491
• LogD (pH = 7.4): 1.426759
• Log P: 1.4267606
• 摩尔折射率: 99.8675 cm^3
• 极化性: 37.056164 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.15
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2