1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 394652
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCn2nnnc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H20FN7O/c19-15-3-1-2-14(10-15)16-11-20-22-18(16)13-4-7-25(8-5-13)17(27)6-9-26-12-21-23-24-26/h1-3,10-13H,4-9H2,(H,20,22)
• InChIKey: AVLGWIXCOKAURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91539925
• LogD (pH = 7.4): 0.9154642
• Log P: 0.9154652
• 摩尔折射率: 111.7143 cm^3
• 极化性: 37.641212 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5