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

• ChemBase编号: 562871
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H26N6O/c28-20(5-1-3-17-14-24-25-15-17)26-10-6-19(7-11-26)21-23-9-12-27(21)16-18-4-2-8-22-13-18/h2,4,8-9,12-15,19H,1,3,5-7,10-11,16H2,(H,24,25)
• InChIKey: VBMGGILUUHYUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 3-[(2-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}-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): 0.62059087
• LogD (pH = 7.4): 1.4186637
• Log P: 1.4494985
• 摩尔折射率: 108.4147 cm^3
• 极化性: 41.054382 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