1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 591383
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-26-13-10-22-20(26)16-25-11-4-6-17(15-25)21(28)24-18-7-3-8-19(14-18)27-12-5-9-23-27/h3,5,7-10,12-14,17H,2,4,6,11,15-16H2,1H3,(H,24,28)
• InChIKey: AFIMKGXKAFKLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39832214
• LogD (pH = 7.4): 1.896256
• Log P: 2.1989615
• 摩尔折射率: 111.3947 cm^3
• 极化性: 42.300293 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.5
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5