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

• ChemBase编号: 853024
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H22N6O2/c1-12-4-5-15-14(9-12)17(23-22-15)19(27)25-7-2-3-13(10-25)18-21-6-8-24(18)11-16(20)26/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H2,20,26)(H,22,23)
• InChIKey: UQCYSYFISRSZET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.38877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18900661
• LogD (pH = 7.4): 0.79343194
• Log P: 0.81849295
• 摩尔折射率: 101.4553 cm^3
• 极化性: 39.03004 Å^3
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.48
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4