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

• ChemBase编号: 373936
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCn2ncnc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C19H21FN6O/c20-16-3-1-2-15(10-16)17-11-22-24-19(17)14-4-7-25(8-5-14)18(27)6-9-26-13-21-12-23-26/h1-3,10-14H,4-9H2,(H,22,24)
• InChIKey: DSBWBNHBBBFJNB-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-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.277031
• LogD (pH = 7.4): 1.2773356
• Log P: 1.2773397
• 摩尔折射率: 112.3152 cm^3
• 极化性: 38.480762 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5