4,4,4-trifluoro-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 788358
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(F)(F)F)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-11-3-1-2-10(8-11)15-12-9-23(7-5-13(12)21-22-15)14(24)4-6-16(18,19)20/h1-3,8H,4-7,9H2,(H,21,22)
• InChIKey: YAQSVESOQGGZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6878738
• LogD (pH = 7.4): 2.6879516
• Log P: 2.6879528
• 摩尔折射率: 80.8486 cm^3
• 极化性: 30.419966 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3