2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 667725
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(CC(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)Cn1nccc1C
• InChI: InChI=1S/C20H24N6O/c1-16-5-9-23-26(16)15-19(27)24-11-6-17(7-12-24)20-22-10-13-25(20)14-18-4-2-3-8-21-18/h2-5,8-10,13,17H,6-7,11-12,14-15H2,1H3
• InChIKey: WEEUCVQMRIEBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-[(2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.05082928
• LogD (pH = 7.4): 0.77640027
• Log P: 0.80530554
• 摩尔折射率: 113.8332 cm^3
• 极化性: 39.138256 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: 0.71
• LOG S: -1.16
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5