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

• ChemBase编号: 316104
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncncc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)c1ccncn1
• InChI: InChI=1S/C23H19N5O/c29-23(21-10-12-24-15-25-21)28-13-11-20-19(14-28)22(27-26-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-10,12,15H,11,13-14H2,(H,26,27)
• InChIKey: PZUQOAIEFASJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 3-biphenyl-4-yl-5-(pyrimidin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.06469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.17363
• LogD (pH = 7.4): 3.1737232
• Log P: 3.1737244
• 摩尔折射率: 112.72 cm^3
• 极化性: 44.517612 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3