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

• ChemBase编号: 627154
• 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)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-4-19-18(12-23-25-19)21(28)27-10-3-5-15(13-27)20-17(11-24-26-20)14-6-8-16(22)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: OEXYEADENNZCIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1005855
• LogD (pH = 7.4): 3.1007621
• Log P: 3.1008015
• 摩尔折射率: 108.1179 cm^3
• 极化性: 40.89793 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 3.03
• LOG S: -4.57
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5