2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 599279
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)Cn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-20-23-10-12-26(20)15-21(28)27-11-4-5-18(14-27)22-19(13-24-25-22)17-8-6-16(2)7-9-17/h6-10,12-13,18H,3-5,11,14-15H2,1-2H3,(H,24,25)
• InChIKey: JTSPMROLINRAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6575568
• LogD (pH = 7.4): 2.4648094
• Log P: 2.6400692
• 摩尔折射率: 111.1834 cm^3
• 极化性: 43.240204 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5