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

• ChemBase编号: 753733
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5/c1-2-20-23-9-6-18(25-20)14-27-10-7-15(8-11-27)21-19(13-24-26-21)16-4-3-5-17(22)12-16/h3-6,9,12-13,15H,2,7-8,10-11,14H2,1H3,(H,24,26)
• InChIKey: NCVRIJGFQSQDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4885324
• LogD (pH = 7.4): 3.123267
• Log P: 3.4688976
• 摩尔折射率: 105.7742 cm^3
• 极化性: 40.912777 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5