3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 647381
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCn2c(ncc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-20-23-11-15-26(20)14-10-21(28)27-12-8-18(9-13-27)22-19(16-24-25-22)17-6-4-3-5-7-17/h3-7,11,15-16,18H,2,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: WASBMGCYBHNOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3280824
• LogD (pH = 7.4): 2.125163
• Log P: 2.322104
• 摩尔折射率: 110.9404 cm^3
• 极化性: 43.320946 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6