1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 342691
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C19H19N5O/c25-18(7-6-15-12-20-9-10-21-15)24-11-8-17-16(13-24)19(23-22-17)14-4-2-1-3-5-14/h1-5,9-10,12H,6-8,11,13H2,(H,22,23)
• InChIKey: LYWDDFLCTPPKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92736685
• LogD (pH = 7.4): 0.92746305
• Log P: 0.92746437
• 摩尔折射率: 95.2063 cm^3
• 极化性: 37.412296 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -4.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4