1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 746005
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5/c1-2-26-11-8-22-19(26)14-25-9-6-15(7-10-25)20-18(13-23-24-20)16-4-3-5-17(21)12-16/h3-5,8,11-13,15H,2,6-7,9-10,14H2,1H3,(H,23,24)
• InChIKey: NFNQHNDCDACEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.657171
• 摩尔折射率: 102.3079 cm^3
• 极化性: 39.51176 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.348534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7349508
• LogD (pH = 7.4): 2.286883

Provided by Chembridge

• Log P: 2.81
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1