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

• ChemBase编号: 827012
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c(nc2C)CC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N6O/c1-3-21-25-17(2)20(26-21)16-28-13-10-19(11-14-28)29-22(9-12-24-29)27-23(30)15-18-7-5-4-6-8-18/h4-9,12,19H,3,10-11,13-16H2,1-2H3,(H,25,26)(H,27,30)
• InChIKey: UDPKRTZEUOISGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72582906
• LogD (pH = 7.4): 1.4335039
• Log P: 2.070228
• 摩尔折射率: 130.3547 cm^3
• 极化性: 45.154118 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.74
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6