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

• ChemBase编号: 329675
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-2-17-13-18(24-23-17)20(27)25-10-5-16(6-11-25)19-22-9-12-26(19)14-15-3-7-21-8-4-15/h3-4,7-9,12-13,16H,2,5-6,10-11,14H2,1H3,(H,23,24)
• InChIKey: ZMJUETGUAUEVQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.2572 cm^3
• 极化性: 38.927795 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.785151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40227363
• LogD (pH = 7.4): 1.2970718
• Log P: 1.332103

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -1.65