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

• ChemBase编号: 430272
• 分子式: C23H19N5O2
• 平均质量: 397.42926
• 单一同位素质量: 397.15387487
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(Oc2ncccn2)ccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C23H19N5O2/c29-22(17-8-4-9-18(14-17)30-23-24-11-5-12-25-23)28-13-10-20-19(15-28)21(27-26-20)16-6-2-1-3-7-16/h1-9,11-12,14H,10,13,15H2,(H,26,27)
• InChIKey: SIFIFGTYOAKLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)pyrimidine
• 别名: 3-phenyl-5-[3-(pyrimidin-2-yloxy)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3196278
• LogD (pH = 7.4): 3.3197207
• Log P: 3.319722
• 摩尔折射率: 114.1426 cm^3
• 极化性: 43.847034 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.39
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4