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

• ChemBase编号: 770238
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c12c(n[nH]c1CCN(C2)CCCO)c1cc(F)ccc1
• Canonical SMILES: OCCCN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O/c16-12-4-1-3-11(9-12)15-13-10-19(6-2-8-20)7-5-14(13)17-18-15/h1,3-4,9,20H,2,5-8,10H2,(H,17,18)
• InChIKey: SYPAZHQUOCMCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1628792
• LogD (pH = 7.4): 0.61116207
• Log P: 1.49565
• 摩尔折射率: 77.7239 cm^3
• 极化性: 30.114817 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.25
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4