2-(1H-pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 849219
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(n2nccc2)CC)CC1)Cc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-19(27-12-5-10-24-27)21(28)25-13-7-17(8-14-25)20-23-11-15-26(20)16-18-6-3-4-9-22-18/h3-6,9-12,15,17,19H,2,7-8,13-14,16H2,1H3
• InChIKey: FUMMHOIDTNMZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 2-[(2-{1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94277287
• LogD (pH = 7.4): 1.6681284
• Log P: 1.6970309
• 摩尔折射率: 117.7014 cm^3
• 极化性: 41.055904 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.62
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6