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

• ChemBase编号: 747260
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O/c1-3-17-11-19(26(2)25-17)21(28)27-10-4-5-15(13-27)20-18(12-23-24-20)14-6-8-16(22)9-7-14/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,23,24)
• InChIKey: JCGQGAYQFDFXEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6997495
• LogD (pH = 7.4): 2.699908
• Log P: 2.6999102
• 摩尔折射率: 118.6104 cm^3
• 极化性: 40.81942 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4