1-phenyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 280309
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: c1(c2c(n(n1)c1ccccc1)CCNC2)C(F)(F)F
• Canonical SMILES: FC(c1nn(c2c1CNCC2)c1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)12-10-8-17-7-6-11(10)19(18-12)9-4-2-1-3-5-9/h1-5,17H,6-8H2
• InChIKey: XUOHIMSAGGGEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 1-phenyl-3-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 1-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

登记号

• MDL号: MFCD08447381
• PubChem SID: 180665840
• PubChem CID: 25324039

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16305219
• LogD (pH = 7.4): 1.5224979
• Log P: 2.6123002
• 摩尔折射率: 66.5669 cm^3
• 极化性: 24.668547 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.465

产品相关信息

• 纯度: 95%