5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylpyrimidin-4-ol

• ChemBase编号: 493335
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc(nc2)c2ccccc2)O)C1)C1CCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H21N5O2/c27-20-15(11-22-19(23-20)14-5-2-1-3-6-14)21(28)26-10-9-17-16(12-26)18(25-24-17)13-7-4-8-13/h1-3,5-6,11,13H,4,7-10,12H2,(H,24,25)(H,22,23,27)
• InChIKey: BKPYJDPIQVLCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylpyrimidin-4-ol
• IUPAC传统名: 5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylpyrimidin-4-ol
• 别名: 5-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.778787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.718814
• LogD (pH = 7.4): 3.719067
• Log P: 3.719249
• 摩尔折射率: 117.4888 cm^3
• 极化性: 40.013042 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3