3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 583710
• 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)CCc2cn(nc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C21H26N6O/c1-25-15-17(14-24-25)5-6-20(28)26-11-7-18(8-12-26)21-23-10-13-27(21)16-19-4-2-3-9-22-19/h2-4,9-10,13-15,18H,5-8,11-12,16H2,1H3
• InChIKey: XJXJIQMUIUXIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): 0.45582098
• LogD (pH = 7.4): 1.1811754
• Log P: 1.2100779
• 摩尔折射率: 118.5075 cm^3
• 极化性: 40.975048 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: 0.33
• LOG S: -2.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6