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

• ChemBase编号: 390892
• 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)Cc1cnccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-19(27-11-4-9-24-27)21(28)25-12-6-18(7-13-25)20-23-10-14-26(20)16-17-5-3-8-22-15-17/h3-5,8-11,14-15,18-19H,2,6-7,12-13,16H2,1H3
• InChIKey: LFWYCAGYDVWQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 3-[(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): 0.78669065
• LogD (pH = 7.4): 1.5847247
• Log P: 1.615559
• 摩尔折射率: 118.2236 cm^3
• 极化性: 41.055027 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