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

• ChemBase编号: 841994
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H22N6O2/c21-18(27)14-24-12-9-22-19(24)15-5-3-10-25(13-15)20(28)16-6-1-2-7-17(16)26-11-4-8-23-26/h1-2,4,6-9,11-12,15H,3,5,10,13-14H2,(H2,21,27)
• InChIKey: NHPABNRQGBVPPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052440956
• LogD (pH = 7.4): 0.6573507
• Log P: 0.68197787
• 摩尔折射率: 105.1327 cm^3
• 极化性: 40.028374 Å^3
• 极化表面积: 99.04 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: 1
• Log P: -0.37
• LOG S: -2.95
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 5