7-methyl-6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 392976
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-12-14(10-21-17-9-18(27)24-26(12)17)20(28)25-8-7-16-15(11-25)19(23-22-16)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: PBQXULMYXQSMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.479129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6319399
• LogD (pH = 7.4): 0.60214025
• Log P: 0.6328045
• 摩尔折射率: 115.8475 cm^3
• 极化性: 39.94701 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2