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

• ChemBase编号: 861476
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H20FN7O/c19-15-5-3-13(4-6-15)16-10-20-22-18(16)14-2-1-8-25(11-14)17(27)7-9-26-12-21-23-24-26/h3-6,10,12,14H,1-2,7-9,11H2,(H,20,22)
• InChIKey: APKCDTXFFUOOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9569555
• LogD (pH = 7.4): 0.957021
• Log P: 0.9570219
• 摩尔折射率: 111.6155 cm^3
• 极化性: 37.63844 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: 1.78
• LOG S: -3.41
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5