2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine

• ChemBase编号: 315851
• 分子式: C17H15F2N5O
• 平均质量: 343.3307064
• 单一同位素质量: 343.12446657
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)OC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C17H15F2N5O/c1-25-15-4-6-20-17(21-15)24-7-5-14-12(9-24)16(23-22-14)11-3-2-10(18)8-13(11)19/h2-4,6,8H,5,7,9H2,1H3,(H,22,23)
• InChIKey: ILVPOIKFGAGYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• IUPAC传统名: 2-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• 别名: 3-(2,4-difluorophenyl)-5-(4-methoxy-2-pyrimidinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.090475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3069425
• LogD (pH = 7.4): 3.3510814
• Log P: 3.3516765
• 摩尔折射率: 90.6681 cm^3
• 极化性: 33.63373 Å^3
• 极化表面积: 66.93 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: 3.91
• LOG S: -5.04
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3