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

• ChemBase编号: 578787
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: c12c(n[nH]c1CCN(C2)CC1CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)CC1CCC1
• InChI: InChI=1S/C17H20FN3/c18-14-6-2-5-13(9-14)17-15-11-21(10-12-3-1-4-12)8-7-16(15)19-20-17/h2,5-6,9,12H,1,3-4,7-8,10-11H2,(H,19,20)
• InChIKey: BIDDRIMTXYUKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49626362
• LogD (pH = 7.4): 2.251749
• Log P: 3.3509383
• 摩尔折射率: 83.1092 cm^3
• 极化性: 32.45836 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.31
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3