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

• ChemBase编号: 546007
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-11-27-19(9-10-24-27)21(28)26-12-3-4-16(14-26)20-18(13-23-25-20)15-5-7-17(22)8-6-15/h5-10,13,16H,2-4,11-12,14H2,1H3,(H,23,25)
• InChIKey: VWWYWNIFTPNZSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.8

JChem

• 摩尔折射率: 118.6646 cm^3
• 极化性: 40.899036 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
• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7472541
• LogD (pH = 7.4): 2.7473333
• Log P: 2.7473345