N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 347233
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-2-27-15-12-23-21(27)17-26-13-9-19(10-14-26)28-20(8-11-24-28)25-22(29)16-18-6-4-3-5-7-18/h3-8,11-12,15,19H,2,9-10,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: HPTLZUGOYPLTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38992757
• LogD (pH = 7.4): 1.6890193
• Log P: 1.8489068
• 摩尔折射率: 125.7904 cm^3
• 极化性: 43.386 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.29
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6