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

• ChemBase编号: 514491
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C19H21FN6O/c20-16-5-3-14(4-6-16)17-10-22-24-19(17)15-2-1-8-25(11-15)18(27)7-9-26-13-21-12-23-26/h3-6,10,12-13,15H,1-2,7-9,11H2,(H,22,24)
• InChIKey: UKLXUAFKUUANGA-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-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[4-(4-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: 14.369988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3185872
• LogD (pH = 7.4): 1.3188925
• Log P: 1.3188964
• 摩尔折射率: 112.2164 cm^3
• 极化性: 38.47796 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: 1.51
• LOG S: -3.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5