3-({2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 866167
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-2-4-18-13-19(25-24-18)21(28)26-10-6-17(7-11-26)20-23-9-12-27(20)15-16-5-3-8-22-14-16/h3,5,8-9,12-14,17H,2,4,6-7,10-11,15H2,1H3,(H,24,25)
• InChIKey: MKBULVYRGUKJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.769242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94776297
• LogD (pH = 7.4): 1.74403
• Log P: 1.7766716
• 摩尔折射率: 108.8582 cm^3
• 极化性: 40.768265 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.28
• LOG S: -2.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6