2-(2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 679647
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H22N6O3/c1-12-4-5-16(28-12)14-9-15(23-22-14)19(27)25-7-2-3-13(10-25)18-21-6-8-24(18)11-17(20)26/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H2,20,26)(H,22,23)
• InChIKey: QDAUBJRVZUNZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-[2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.667859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51654255
• LogD (pH = 7.4): 0.06627155
• Log P: 0.11322811
• 摩尔折射率: 102.6407 cm^3
• 极化性: 39.37823 Å^3
• 极化表面积: 123.04 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.35
• 极化表面积: 123.04 Å^2
• 可自由旋转的化学键: 5