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

• ChemBase编号: 718235
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(12-14-26-17-9-5-2-6-10-17)24-13-11-19-18(15-24)21(23-22-19)16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,23)
• InChIKey: VGZVTXRKYQUNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.963808
• LogD (pH = 7.4): 2.9638999
• Log P: 2.963901
• 摩尔折射率: 101.2825 cm^3
• 极化性: 39.899082 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.78
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5