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

• ChemBase编号: 782940
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)C)C2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)c1nccc(n1)C
• InChI: InChI=1S/C17H16FN5/c1-11-5-7-19-17(20-11)23-8-6-15-14(10-23)16(22-21-15)12-3-2-4-13(18)9-12/h2-5,7,9H,6,8,10H2,1H3,(H,21,22)
• InChIKey: FSTJWWPQFYCREN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3274145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8872538
• LogD (pH = 7.4): 2.9033492
• Log P: 2.9035585
• 摩尔折射率: 88.2665 cm^3
• 极化性: 33.153206 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2