2-(2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 620205
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H22N6O2/c21-18(27)13-25-11-9-22-19(25)16-2-1-10-26(12-16)20(28)15-5-3-14(4-6-15)17-7-8-23-24-17/h3-9,11,16H,1-2,10,12-13H2,(H2,21,27)(H,23,24)
• InChIKey: SRBPBSFKHUAFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3037898
• LogD (pH = 7.4): 0.9087907
• Log P: 0.93341905
• 摩尔折射率: 105.2226 cm^3
• 极化性: 40.69287 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: -0.79
• LOG S: -2.59
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5