4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 764556
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-10-27-19(6-9-24-27)21(28)26-11-7-15(8-12-26)20-18(14-23-25-20)16-4-3-5-17(22)13-16/h3-6,9,13-15H,2,7-8,10-12H2,1H3,(H,23,25)
• InChIKey: VJFQQNBQHOLRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.705698
• LogD (pH = 7.4): 2.7057765
• Log P: 2.7057776
• 摩尔折射率: 118.7634 cm^3
• 极化性: 40.90187 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5