3-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 350440
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-27-20(14-17(2)24-27)22(28)26-12-7-10-19(16-26)21-23-11-13-25(21)15-18-8-5-4-6-9-18/h4-6,8-9,11,13-14,19H,3,7,10,12,15-16H2,1-2H3
• InChIKey: IVRGAKICKUQHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(1-benzylimidazol-2-yl)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8381755
• LogD (pH = 7.4): 2.4590964
• Log P: 2.485631
• 摩尔折射率: 121.5978 cm^3
• 极化性: 41.58069 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5