3-({3-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 520146
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c2n(C3CN(Cc4cnccc4)CCC3)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nccn1C1CCCN(C1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C21H28N6/c1-21(2,3)19-12-18(24-25-19)20-23-9-11-27(20)17-7-5-10-26(15-17)14-16-6-4-8-22-13-16/h4,6,8-9,11-13,17H,5,7,10,14-15H2,1-3H3,(H,24,25)
• InChIKey: VDGWZIAKTSORCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[2-(5-tert-butyl-1H-pyrazol-3-yl)imidazol-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({3-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 13.510857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43941307
• LogD (pH = 7.4): 2.261034
• Log P: 3.2493236
• 摩尔折射率: 118.5559 cm^3
• 极化性: 41.98432 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5