2-ethyl-5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 556410
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5O/c1-2-19-23-10-16(11-24-19)21(28)27-9-3-4-15(13-27)20-18(12-25-26-20)14-5-7-17(22)8-6-14/h5-8,10-12,15H,2-4,9,13H2,1H3,(H,25,26)
• InChIKey: CSTPIFCCPXSTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6718917
• LogD (pH = 7.4): 2.6719692
• Log P: 2.6719701
• 摩尔折射率: 106.5267 cm^3
• 极化性: 40.460293 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4