2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 674510
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)13-25-10-8-22-19(25)15-7-4-9-26(12-15)20(28)16-11-23-24-18(16)14-5-2-1-3-6-14/h1-3,5-6,8,10-11,15H,4,7,9,12-13H2,(H2,21,27)(H,23,24)
• InChIKey: PMVUPOFJXUZUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.808769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3039096
• LogD (pH = 7.4): 0.9086241
• Log P: 0.93341905
• 摩尔折射率: 105.2226 cm^3
• 极化性: 40.701473 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.79
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5