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

• ChemBase编号: 553516
• 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)CCCc2c[nH]nc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H26N6O/c28-20(6-3-4-17-14-24-25-15-17)26-11-7-18(8-12-26)21-23-10-13-27(21)16-19-5-1-2-9-22-19/h1-2,5,9-10,13-15,18H,3-4,6-8,11-12,16H2,(H,24,25)
• InChIKey: POKFBEAWTXLBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7766731
• LogD (pH = 7.4): 1.5020673
• Log P: 1.5309705
• 摩尔折射率: 107.8925 cm^3
• 极化性: 41.05526 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.41
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7