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

• ChemBase编号: 517963
• 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)Cc3ncccc3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-2-26-18(6-10-23-26)20(27)24-12-7-16(8-13-24)19-22-11-14-25(19)15-17-5-3-4-9-21-17/h3-6,9-11,14,16H,2,7-8,12-13,15H2,1H3
• InChIKey: CJFNRRFCLDFTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-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): 0.3079854
• LogD (pH = 7.4): 1.0332515
• Log P: 1.0621529
• 摩尔折射率: 114.4812 cm^3
• 极化性: 38.929943 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.86
• LOG S: -1.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5